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

• ChemBase ID: 187014
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccccc2C)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H18N2O2/c1-11-6-2-3-7-12(11)17-18-14(10-16(21-17)19(22)23)13-8-4-5-9-15(13)20-18/h2-9,16-17,20-21H,10H2,1H3,(H,22,23)
• InChIKey: ZWUFJJZEDYFKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242924
• PubChem CID: 3575288

CALCULATED PROPERTIES

• Acid pKa: 2.0433621
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.116877
• LogD (pH = 7.4): 1.0861326
• Log P: 1.1168842
• Molar Refractivity: 88.7335 cm^3
• Polarizability: 35.58234 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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