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

• ChemBase ID: 211344
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NCCc1ccc(cc1)OC)C)c2)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C25H26N4O3/c1-15-23-20(19-6-4-5-7-21(19)29-23)14-22(27-15)25(31)28-16(2)24(30)26-13-12-17-8-10-18(32-3)11-9-17/h4-11,14,16,29H,12-13H2,1-3H3,(H,26,30)(H,28,31)/t16-/m0/s1
• InChIKey: ZYDDHXVZLSGMMM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267254
• PubChem CID: 16403812

CALCULATED PROPERTIES

• Acid pKa: 12.909608
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7836158
• LogD (pH = 7.4): 2.7836921
• Log P: 2.7836943
• Molar Refractivity: 122.6381 cm^3
• Polarizability: 49.29632 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds