N-cyclopentyl-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

• ChemBase ID: 221697
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H25N3O2/c24-19(21-14-5-1-2-6-14)9-10-20(25)23-12-11-18-16(13-23)15-7-3-4-8-17(15)22-18/h3-4,7-8,14,22H,1-2,5-6,9-13H2,(H,21,24)
• InChIKey: OZFAKPMJKDDIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide
• IUPAC Traditional name: N-cyclopentyl-4-oxo-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

Database IDs

• PubChem SID: 164277607
• PubChem CID: 29148025

CALCULATED PROPERTIES

• Acid pKa: 15.310359
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5677845
• LogD (pH = 7.4): 1.5677851
• Log P: 1.5677851
• Molar Refractivity: 97.2813 cm^3
• Polarizability: 38.586468 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds