Pharmaceutical impurity

Nintedanib Impurity 22

Nintedanib Impurity 22 is listed in the pharmaceutical impurity collection under CAS 676326-36-6. Its represented structure has formula C12H11NO4 and a calculated molecular weight of 233.22 g/mol.

2D chemical structure

Chemical identity

Catalog name: Nintedanib Impurity 22
Common name: Nintedanib Impurity 22
Chemical name: methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate
CAS: 676326-36-6
SMILES: COC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2
InChI: InChI=1S/C12H11NO4/c1-7(14)13-10-5-9(12(16)17-2)4-3-8(10)6-11(13)15/h3-5H,6H2,1-2H3
InChIKey: QIMXPFXIAXDPBS-UHFFFAOYSA-N
Associated API: Nintedanib

Record ID: A6290a1641405

Computed properties

C12H11NO4 Molecular formula

233.223 g/molMolecular weight

233.0688 DaMonoisotopic exact mass

63.68 Å²Topological polar surface area

0.9088 Calculated LogP (Wildman–Crippen)

59.6525 cm³/molMolar refractivity (Wildman–Crippen)

4 countHydrogen-bond acceptors

0 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	233.223	25.83
Calculated LogP (Wildman–Crippen)	0.9088	24.08
Topological polar surface area	63.68	44.48
Hydrogen-bond acceptors	4	50.68
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	1	12.12

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C12H11NO4	dimensionless
Molecular weight	233.223	g/mol
Monoisotopic exact mass	233.0688	Da
Topological polar surface area	63.68	Å²
Calculated LogP (Wildman–Crippen)	0.9088	dimensionless
Molar refractivity (Wildman–Crippen)	59.6525	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	1	count
Heavy atoms	17	count
Heteroatoms	5	count
Rings	2	count
Aromatic rings	1	count
Aliphatic rings	1	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	1	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.25	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	97.9732	Å²
Valence electrons	88	count
Radical electrons	0	count
Bertz complexity	521.237	index
Balaban J	2.4862	index

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 22

Qualification and safety assessment of Nintedanib Impurity 22

Explore toxicological qualification of Nintedanib Impurity 22 and ICH M7 mutagenic impurity assessment of Nintedanib Impurity 22 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Nintedanib Impurity 22 and acceptable intake and limit justification for Nintedanib Impurity 22. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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 22

Explore Altox services and software through the Altox Pharma-Hub.