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

• ChemBase ID: 212643
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NCCCc1ccccc1)C)c2)C
• Canonical SMILES: C[C@@H](C(=O)NCCCc1ccccc1)NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H26N4O2/c1-16-23-20(19-12-6-7-13-21(19)29-23)15-22(27-16)25(31)28-17(2)24(30)26-14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,15,17,29H,8,11,14H2,1-2H3,(H,26,30)(H,28,31)/t17-/m0/s1
• InChIKey: CLHMXHAUFFPFPS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268553
• PubChem CID: 7095036

CALCULATED PROPERTIES

• Acid pKa: 12.910303
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3858557
• LogD (pH = 7.4): 3.385932
• Log P: 3.385934
• Molar Refractivity: 120.7759 cm^3
• Polarizability: 48.6504 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds