1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 14424
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1cc2c(cc1)OCO2)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccc3c(c2)OCO3)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H16N2O4/c22-19(23)14-8-12-11-3-1-2-4-13(11)20-18(12)17(21-14)10-5-6-15-16(7-10)25-9-24-15/h1-7,14,17,20-21H,8-9H2,(H,22,23)
• InChIKey: MDXJJOKTGDJRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: 1-Benzo[1,3]dioxol-5-yl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

Database IDs

• MDL Number: MFCD00380812
• PubChem SID: 160977731
• PubChem CID: 652490

CALCULATED PROPERTIES

• Acid pKa: 1.4339949
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.22101648
• LogD (pH = 7.4): 0.15897763
• Log P: 0.2215401
• Molar Refractivity: 89.4592 cm^3
• Polarizability: 36.2485 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Description: Isomers (9:5)
• Classification: Derivatives & analogs of Natural Compounds