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

• ChemBase ID: 29991
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2cccnc2)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C17H15N3O2/c21-17(22)14-8-12-11-5-1-2-6-13(11)19-16(12)15(20-14)10-4-3-7-18-9-10/h1-7,9,14-15,19-20H,8H2,(H,21,22)
• InChIKey: XQRUJLXAOIVJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00410175
• PubChem SID: 160993298
• PubChem CID: 2828651

CALCULATED PROPERTIES

• Acid pKa: 1.6079774
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6160913
• LogD (pH = 7.4): -0.700566
• Log P: -0.61671776
• Molar Refractivity: 81.5354 cm^3
• Polarizability: 32.895176 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds