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

• ChemBase ID: 212458
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• 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/C21H24N4O3/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/h3-4,7-8,10,13-14,25H,5-6,9,11H2,1-2H3,(H,22,26)(H,24,27)/t13-,14?/m0/s1
• InChIKey: ZEDCMXOASNGPMT-LSLKUGRBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268368
• PubChem CID: 16404471

CALCULATED PROPERTIES

• Acid pKa: 12.909398
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3467418
• LogD (pH = 7.4): 1.346818
• Log P: 1.3468201
• Molar Refractivity: 105.062 cm^3
• Polarizability: 42.653786 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds