N-[2-(1H-indol-3-yl)ethyl]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxamide

• ChemBase ID: 221968
• Molecular Formular: C23H21N3O
• Molecular Mass: 355.43234
• Monoisotopic Mass: 355.16846231
• SMILES: c1(c2c(nc3c1cccc3)CCC2)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c2CCCc2nc2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21N3O/c27-23(24-13-12-15-14-25-19-9-3-1-6-16(15)19)22-17-7-2-4-10-20(17)26-21-11-5-8-18(21)22/h1-4,6-7,9-10,14,25H,5,8,11-13H2,(H,24,27)
• InChIKey: PNPBRVHVXWNZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxamide

Database IDs

• PubChem SID: 164277878
• PubChem CID: 2549009

CALCULATED PROPERTIES

• Acid pKa: 15.2693815
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1929727
• LogD (pH = 7.4): 4.198642
• Log P: 4.1987147
• Molar Refractivity: 106.8659 cm^3
• Polarizability: 42.99588 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds