2-(1H-indol-4-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 675782
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)c1c2c([nH]cc2)ccc1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1c1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H15N3O/c18-17(21)13-9-10-3-1-5-14(10)20-16(13)12-4-2-6-15-11(12)7-8-19-15/h2,4,6-9,19H,1,3,5H2,(H2,18,21)
• InChIKey: KEVUHFYEZABTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-4-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-(1H-indol-4-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-(1H-indol-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435487
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.606351
• LogD (pH = 7.4): 2.6194828
• Log P: 2.6196527
• Molar Refractivity: 81.2876 cm^3
• Polarizability: 33.12547 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.44
• LOG S: -3.3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2