methyl (3S)-2-acetyl-1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 195419
• Molecular Formular: C21H19ClN2O3
• Molecular Mass: 382.84016
• Monoisotopic Mass: 382.10842016
• SMILES: c12c(C[C@H](N(C1c1c(Cl)cccc1)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1ccccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C21H19ClN2O3/c1-12(25)24-18(21(26)27-2)11-15-13-7-4-6-10-17(13)23-19(15)20(24)14-8-3-5-9-16(14)22/h3-10,18,20,23H,11H2,1-2H3/t18-,20?/m0/s1
• InChIKey: INLQEXNBBIYWNK-LROBGIAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251329
• PubChem CID: 16398574

CALCULATED PROPERTIES

• Acid pKa: 15.1684265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.424307
• LogD (pH = 7.4): 3.424307
• Log P: 3.424307
• Molar Refractivity: 102.8321 cm^3
• Polarizability: 41.113678 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (4:3)
• Classification: Derivatives & analogs of Natural Compounds