(2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

• ChemBase ID: 213371
• Molecular Formular: C24H22N4O4
• Molecular Mass: 430.45588
• Monoisotopic Mass: 430.1641052
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NCc1cc3c(OCO3)cc1)C)c2)C
• Canonical SMILES: C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H22N4O4/c1-13-22-17(16-5-3-4-6-18(16)28-22)10-19(26-13)24(30)27-14(2)23(29)25-11-15-7-8-20-21(9-15)32-12-31-20/h3-10,14,28H,11-12H2,1-2H3,(H,25,29)(H,27,30)/t14-/m0/s1
• InChIKey: IROASDFXMLBKPL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide
• IUPAC Traditional name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

Database IDs

• PubChem SID: 164269281
• PubChem CID: 16405009

CALCULATED PROPERTIES

• Acid pKa: 12.905989
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2758594
• LogD (pH = 7.4): 2.2759354
• Log P: 2.2759378
• Molar Refractivity: 117.1868 cm^3
• Polarizability: 47.375977 Å^3
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds