Pharmaceutical impurity

Frovatriptan

Frovatriptan is listed in the pharmaceutical impurity collection under CAS 158747-02-5. Its represented structure has formula C14H17N3O and a calculated molecular weight of 243.31 g/mol.

2D chemical structure

Chemical identity

Catalog name: Frovatriptan
Common name: Frovatriptan
Chemical name: (6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CAS: 158747-02-5
SMILES: CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1
InChI: InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1
InChIKey: XPSQPHWEGNHMSK-SECBINFHSA-N

Record ID: A8c5fbce52890

Computed properties

C14H17N3O Molecular formula

243.31 g/molMolecular weight

243.1372 DaMonoisotopic exact mass

70.91 Å²Topological polar surface area

1.3435 Calculated LogP (Wildman–Crippen)

71.6893 cm³/molMolar refractivity (Wildman–Crippen)

2 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

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	243.31	28.51
Calculated LogP (Wildman–Crippen)	1.3435	30.83
Topological polar surface area	70.91	50.52
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	3	81.39
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C14H17N3O	dimensionless
Molecular weight	243.31	g/mol
Monoisotopic exact mass	243.1372	Da
Topological polar surface area	70.91	Å²
Calculated LogP (Wildman–Crippen)	1.3435	dimensionless
Molar refractivity (Wildman–Crippen)	71.6893	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	3	count
Rotatable bonds (strict)	2	count
Heavy atoms	18	count
Heteroatoms	4	count
Rings	3	count
Aromatic rings	2	count
Aliphatic rings	1	count
Saturated rings	0	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	1	count
Fraction of sp³ carbon atoms	0.3571	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	1	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	105.5573	Å²
Valence electrons	94	count
Radical electrons	0	count
Bertz complexity	614.7718	index
Balaban J	2.1372	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 Frovatriptan

Qualification and safety assessment of Frovatriptan

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

Where data gaps need to be addressed, resources include read-across assessment for Frovatriptan and acceptable intake and limit justification for Frovatriptan. 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.

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