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

• ChemBase ID: 57810
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: c1ccc2c(c1)c1c([nH]2)C(NC(C1)C(=O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O2/c1-11-6-8-12(9-7-11)17-18-14(10-16(21-17)19(22)23)13-4-2-3-5-15(13)20-18/h2-9,16-17,20-21H,10H2,1H3,(H,22,23)
• InChIKey: AATJFFJZXDUIAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00398789
• PubChem SID: 162062573
• PubChem CID: 3149730

CALCULATED PROPERTIES

• Acid pKa: 2.0364137
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1173676
• LogD (pH = 7.4): 1.085038
• Log P: 1.1173943
• Molar Refractivity: 88.7335 cm^3
• Polarizability: 35.58201 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Description: 2 Isomers 1:1
• Classification: Derivatives & analogs of Natural Compounds