CAS 147008-88-6

1 2D Structure

CAS 147008-88-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R)-6-amino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

2.1.2 InChI

InChI=1S/C13H15N3O/c14-8-2-4-12-10(6-8)9-5-7(13(15)17)1-3-11(9)16-12/h1,3,5,8,16H,2,4,6,14H2,(H2,15,17)/t8-/m1/s1

2.1.3 InChI Key

PMQBOSGFSARWCB-MRVPVSSYSA-N

2.1.4 Canonical SMILES

C1CC2=C(CC1N)C3=C(N2)C=CC(=C3)C(=O)N

2.1.5 Isomeric SMILES

C1CC2=C(C[C@@H]1N)C3=C(N2)C=CC(=C3)C(=O)N

2.2 Other Identifiers

2.2.1 UNII

L1BW3Q7DKQ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. L1bw3q7dkq

2. (r)-n-demethylfrovatriptan

3. Frovatriptan Related Compound A

4. Frovatriptan Related Compound A [usp-rs]

5. 147008-88-6

6. (+)-3-amino-6-carboxamido-1,2,3,4-tetrahydrocarbazole

7. (r)-3-amino-6-carboxamido-1,2,3,4-tetrahydrocarbazole

8. (3r)-3-amino-2,3,4,9-tetrahydro-1h-carbazole-6-carboxamide

9. 1h-carbazole-6-carboxamide, 3-amino-2,3,4,9-tetrahydro-, (3r)-

10. Desmethyl Frovatriptan

11. Unii-l1bw3q7dkq

12. Schembl13152879

13. Zinc3789853

14. Frovatriptan Metabolite, Desmethyl Frovatriptan

2.4 Create Date

2009-05-30

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₅N₃O
Molecular Weight	229.28 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	229.121512110 g/mol
Monoisotopic Mass	229.121512110 g/mol
Topological Polar Surface Area	84.9 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	320
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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