3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-N-(quinolin-5-yl)propanamide

• ChemBase ID: 220872
• Molecular Formular: C24H23N5O2
• Molecular Mass: 413.47172
• Monoisotopic Mass: 413.185175
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1c3c(nccc3)ccc1)C2
• Canonical SMILES: O=C(Nc1cccc2c1cccn2)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H23N5O2/c30-23(28-21-9-3-8-19-18(21)6-4-12-25-19)10-13-26-24(31)29-14-11-17-16-5-1-2-7-20(16)27-22(17)15-29/h1-9,12,27H,10-11,13-15H2,(H,26,31)(H,28,30)
• InChIKey: PJWRSKRKAIZDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-N-(quinolin-5-yl)propanamide
• IUPAC Traditional name: 3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}-N-(quinolin-5-yl)propanamide

Database IDs

• PubChem SID: 164276782
• PubChem CID: 42506951

CALCULATED PROPERTIES

• Acid pKa: 13.3316765
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3731134
• LogD (pH = 7.4): 2.3969576
• Log P: 2.3972716
• Molar Refractivity: 119.7015 cm^3
• Polarizability: 47.465588 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds