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

• ChemBase ID: 60040
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c12c(C[C@@H](N(C1c1ccccc1)C(=O)C)C(=O)O)c1c([nH]2)cccc1
• Canonical SMILES: OC(=O)[C@H]1Cc2c(C(N1C(=O)C)c1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H18N2O3/c1-12(23)22-17(20(24)25)11-15-14-9-5-6-10-16(14)21-18(15)19(22)13-7-3-2-4-8-13/h2-10,17,19,21H,11H2,1H3,(H,24,25)/t17-,19?/m1/s1
• InChIKey: RKISQQCZJAUBPR-DUSLRRAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-2-acetyl-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: (3R)-2-acetyl-1-phenyl-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: (3R)-2-Acetyl-1-phenyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

Database IDs

• MDL Number: MFCD15730892
• PubChem SID: 162025781
• PubChem CID: 16394552

CALCULATED PROPERTIES

• Acid pKa: 4.033811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1973186
• LogD (pH = 7.4): -0.46498907
• Log P: 2.6743684
• Molar Refractivity: 93.2582 cm^3
• Polarizability: 37.15506 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false