1-methyl-2-propanoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 208269
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c12c(CC(N(C2C)C(=O)CC)C(=O)O)c2c([nH]1)cccc2
• Canonical SMILES: CCC(=O)N1C(Cc2c(C1C)[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C16H18N2O3/c1-3-14(19)18-9(2)15-11(8-13(18)16(20)21)10-6-4-5-7-12(10)17-15/h4-7,9,13,17H,3,8H2,1-2H3,(H,20,21)
• InChIKey: BDWJQIXBIXVUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-propanoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-propanoyl-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164264179
• PubChem CID: 3273531

CALCULATED PROPERTIES

• Acid pKa: 4.1122117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60514146
• LogD (pH = 7.4): -1.0839863
• Log P: 2.007239
• Molar Refractivity: 78.0211 cm^3
• Polarizability: 31.243778 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds