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

• ChemBase ID: 212819
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NCCOC)C)c2)C
• Canonical SMILES: COCCNC(=O)[C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C19H22N4O3/c1-11-17-14(13-6-4-5-7-15(13)23-17)10-16(21-11)19(25)22-12(2)18(24)20-8-9-26-3/h4-7,10,12,23H,8-9H2,1-3H3,(H,20,24)(H,22,25)/t12-/m0/s1
• InChIKey: OJWOUQLPTRCXRW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268729
• PubChem CID: 7095134

CALCULATED PROPERTIES

• Acid pKa: 12.9094305
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.88117725
• LogD (pH = 7.4): 0.8812534
• Log P: 0.8812556
• Molar Refractivity: 97.8508 cm^3
• Polarizability: 39.698742 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds