(3S)-2-acetyl-1-[4-(propan-2-yl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 197714
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: c12c(C[C@H](N(C1c1ccc(cc1)C(C)C)C(=O)C)C(=O)O)c1c([nH]2)cccc1
• Canonical SMILES: OC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C23H24N2O3/c1-13(2)15-8-10-16(11-9-15)22-21-18(17-6-4-5-7-19(17)24-21)12-20(23(27)28)25(22)14(3)26/h4-11,13,20,22,24H,12H2,1-3H3,(H,27,28)/t20-,22?/m0/s1
• InChIKey: NFPGWCDFFFSLBG-AIBWNMTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-acetyl-1-[4-(propan-2-yl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-acetyl-1-(4-isopropylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164253624
• PubChem CID: 16399023

CALCULATED PROPERTIES

• Acid pKa: 3.9055748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3190532
• LogD (pH = 7.4): 0.70867425
• Log P: 3.9193776
• Molar Refractivity: 107.449 cm^3
• Polarizability: 42.60649 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds