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

• ChemBase ID: 221747
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)9-11-21-19(24)7-8-20(25)23-12-10-18-16(13-23)15-5-3-4-6-17(15)22-18/h3-6,14,22H,7-13H2,1-2H3,(H,21,24)
• InChIKey: SIVALKUVZKPYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277657
• PubChem CID: 29148135

CALCULATED PROPERTIES

• Acid pKa: 15.379976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8240011
• LogD (pH = 7.4): 1.8240014
• Log P: 1.8240014
• Molar Refractivity: 99.2903 cm^3
• Polarizability: 39.3197 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds