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

• ChemBase ID: 198041
• Molecular Formular: C21H19BrN2O3
• Molecular Mass: 427.29116
• Monoisotopic Mass: 426.05790448
• SMILES: c12c(C[C@H](N(C1c1c(Br)cccc1)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1ccccc1Br)[nH]c1c2cccc1
• InChI: InChI=1S/C21H19BrN2O3/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: DVECIDKWIISVPT-LROBGIAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253951
• PubChem CID: 16399087

CALCULATED PROPERTIES

• Acid pKa: 15.168716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.589015
• LogD (pH = 7.4): 3.589015
• Log P: 3.589015
• Molar Refractivity: 105.6501 cm^3
• Polarizability: 41.948544 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds