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

• ChemBase ID: 196537
• Molecular Formular: C21H18Cl2N2O3
• Molecular Mass: 417.28522
• Monoisotopic Mass: 416.06944781
• SMILES: c12c(C[C@H](N(C1c1c(cc(cc1)Cl)Cl)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1ccc(cc1Cl)Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C21H18Cl2N2O3/c1-11(26)25-18(21(27)28-2)10-15-13-5-3-4-6-17(13)24-19(15)20(25)14-8-7-12(22)9-16(14)23/h3-9,18,20,24H,10H2,1-2H3/t18-,20?/m0/s1
• InChIKey: GYQFWILJIYUNQM-LROBGIAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252447
• PubChem CID: 16398799

CALCULATED PROPERTIES

• Acid pKa: 15.1684265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.028352
• LogD (pH = 7.4): 4.028352
• Log P: 4.028352
• Molar Refractivity: 107.6369 cm^3
• Polarizability: 42.995373 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