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

• ChemBase ID: 212817
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NCc1ccncc1)C)c2)C
• Canonical SMILES: O=C([C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C)NCc1ccncc1
• InChI: InChI=1S/C22H21N5O2/c1-13-20-17(16-5-3-4-6-18(16)27-20)11-19(25-13)22(29)26-14(2)21(28)24-12-15-7-9-23-10-8-15/h3-11,14,27H,12H2,1-2H3,(H,24,28)(H,26,29)/t14-/m0/s1
• InChIKey: LJEQISVTUXQRMT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268727
• PubChem CID: 16404682

CALCULATED PROPERTIES

• Acid pKa: 12.907382
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3252665
• LogD (pH = 7.4): 1.4334086
• Log P: 1.4350318
• Molar Refractivity: 109.263 cm^3
• Polarizability: 44.031563 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds