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

• ChemBase ID: 192461
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(cc(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)c(cc1C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)OC
• InChI: InChI=1S/C21H22N2O5/c1-26-16-10-18(28-3)17(27-2)9-13(16)20-19-12(8-15(23-20)21(24)25)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3,(H,24,25)
• InChIKey: UCESPARULGXJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164248371
• PubChem CID: 3757243

CALCULATED PROPERTIES

• Acid pKa: 1.3475162
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.13250163
• LogD (pH = 7.4): -0.045713477
• Log P: 0.13458644
• Molar Refractivity: 103.0819 cm^3
• Polarizability: 41.340168 Å^3
• Polar Surface Area: 92.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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