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

• ChemBase ID: 202528
• Molecular Formular: C32H34N2O4
• Molecular Mass: 510.62336
• Monoisotopic Mass: 510.25185758
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)COc1c(C2CCCCC2)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1COc1ccccc1C1CCCCC1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C32H34N2O4/c1-37-28-16-15-21(17-22(28)19-38-29-14-8-6-11-23(29)20-9-3-2-4-10-20)30-31-25(18-27(34-30)32(35)36)24-12-5-7-13-26(24)33-31/h5-8,11-17,20,27,30,33-34H,2-4,9-10,18-19H2,1H3,(H,35,36)
• InChIKey: BCGIWCUTZNLMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258438
• PubChem CID: 3766473

CALCULATED PROPERTIES

• Acid pKa: 1.4305967
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.1207952
• LogD (pH = 7.4): 4.071851
• Log P: 4.121186
• Molar Refractivity: 147.4229 cm^3
• Polarizability: 58.68016 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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