methyl (3S)-2-(2-chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 197296
• Molecular Formular: C23H21ClN2O5
• Molecular Mass: 440.87624
• Monoisotopic Mass: 440.11389946
• SMILES: c12c(C[C@H](N(C1c1ccc(C(=O)OC)cc1)C(=O)CCl)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: ClCC(=O)N1[C@@H](Cc2c(C1c1ccc(cc1)C(=O)OC)[nH]c1c2cccc1)C(=O)OC
• InChI: InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21?/m0/s1
• InChIKey: TXJZRSRTYPUYRW-YMXDCFFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-2-(2-chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl (3S)-2-(2-chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164253206
• PubChem CID: 16398939

CALCULATED PROPERTIES

• Acid pKa: 15.169593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3610833
• LogD (pH = 7.4): 3.3610833
• Log P: 3.3610833
• Molar Refractivity: 114.8058 cm^3
• Polarizability: 45.505203 Å^3
• Polar Surface Area: 88.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds