5-methyl-N-(pyridin-3-yl)-1H,2H,3H,5H-pyrrolo[2,3-f]indole-1-carboxamide

• ChemBase ID: 129392
• Molecular Formular: C17H16N4O
• Molecular Mass: 292.33514
• Monoisotopic Mass: 292.13241115
• SMILES: Cn1ccc2c1cc1c(c2)N(CC1)C(=O)Nc1cccnc1
• Canonical SMILES: O=C(N1CCc2c1cc1ccn(c1c2)C)Nc1cccnc1
• InChI: InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)
• InChIKey: QJQORSLQNXDVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(pyridin-3-yl)-1H,2H,3H,5H-pyrrolo[2,3-f]indole-1-carboxamide
• IUPAC Traditional name: 5-methyl-N-(pyridin-3-yl)-2H,3H-pyrrolo[2,3-f]indole-1-carboxamide
• Synonyms: SB-206,553

Database IDs

• CAS Number: 158942-04-2
• PubChem SID: 162223686
• PubChem CID: 5163
• Wikipedia Title: SB-206,553

CALCULATED PROPERTIES

• Acid pKa: 10.806428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1020021
• LogD (pH = 7.4): 2.1268816
• Log P: 2.1273754
• Molar Refractivity: 86.3046 cm^3
• Polarizability: 33.107616 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true