(2S)-N-(furan-2-ylmethyl)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

• ChemBase ID: 213637
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NCc1occc1)C)c2)C
• Canonical SMILES: O=C([C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C)NCc1ccco1
• InChI: InChI=1S/C21H20N4O3/c1-12-19-16(15-7-3-4-8-17(15)25-19)10-18(23-12)21(27)24-13(2)20(26)22-11-14-6-5-9-28-14/h3-10,13,25H,11H2,1-2H3,(H,22,26)(H,24,27)/t13-/m0/s1
• InChIKey: QUPJLPVXOCOEJV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(furan-2-ylmethyl)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide
• IUPAC Traditional name: (2S)-N-(furan-2-ylmethyl)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

Database IDs

• PubChem SID: 164269547
• PubChem CID: 16405153

CALCULATED PROPERTIES

• Polarizability: 41.77908 Å^3
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.680609
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7128725
• LogD (pH = 7.4): 1.7129478
• Log P: 1.7129508
• Molar Refractivity: 103.8108 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds