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Pharmaceutical impurity

Nintedanib impurity E

Nintedanib impurity E is listed in the pharmaceutical impurity collection under CAS 1987887-92-2. Its represented structure has formula C24H21N3O3 and a calculated molecular weight of 399.45 g/mol.

2D chemical structure

H N N H O N H O O ( Z )

Chemical identity

Catalog name
Nintedanib impurity E
Common name
Nintedanib impurity E
Chemical name
methyl (3Z)-3-[[4-(methylamino)anilino]-phenyl-methylene]-2-oxo-indoline-6-carboxylate
CAS
1987887-92-2
SMILES
CNc1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)OC)ccc32)c2ccccc2)cc1
InChI
InChI=1S/C24H21N3O3/c1-25-17-9-11-18(12-10-17)26-22(15-6-4-3-5-7-15)21-19-13-8-16(24(29)30-2)14-20(19)27-23(21)28/h3-14,25-26H,1-2H3,(H,27,28)/b22-21-
InChIKey
KASRBMLHGYYOMZ-DQRAZIAOSA-N
Associated API
Nintedanib

Record ID: A156ff4af5aa9

Computed properties

C24H21N3O3 Molecular formula
399.45 g/molMolecular weight
399.1583 DaMonoisotopic exact mass
79.46 ŲTopological polar surface area
4.4474 Calculated LogP (Wildman–Crippen)
119.2786 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
3 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 6 12 18 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight399.4569.41
Calculated LogP (Wildman–Crippen)4.447484.00
Topological polar surface area79.4657.57
Hydrogen-bond acceptors565.12
Hydrogen-bond donors381.39
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC24H21N3O3dimensionless
Molecular weight399.45g/mol
Monoisotopic exact mass399.1583Da
Topological polar surface area79.46Ų
Calculated LogP (Wildman–Crippen)4.4474dimensionless
Molar refractivity (Wildman–Crippen)119.2786cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors3count
Rotatable bonds (strict)5count
Heavy atoms30count
Heteroatoms6count
Rings4count
Aromatic rings3count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles3count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0833fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area174.126Ų
Valence electrons150count
Radical electrons0count
Bertz complexity1,136.1176index
Balaban J1.8357index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Nintedanib impurity E

Qualification and safety assessment of Nintedanib impurity E

Explore toxicological qualification of Nintedanib impurity E and ICH M7 mutagenic impurity assessment of Nintedanib impurity E for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Nintedanib impurity E and acceptable intake and limit justification for Nintedanib impurity E. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Nintedanib impurity E

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