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

• ChemBase ID: 195858
• Molecular Formular: C26H24N2O4
• Molecular Mass: 428.47976
• Monoisotopic Mass: 428.17360726
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC2c1cc(c(OCc2ccccc2)cc1)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)C1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C26H24N2O4/c1-31-23-13-17(11-12-22(23)32-15-16-7-3-2-4-8-16)24-25-19(14-21(28-24)26(29)30)18-9-5-6-10-20(18)27-25/h2-13,21,24,27-28H,14-15H2,1H3,(H,29,30)/t21-,24?/m0/s1
• InChIKey: KGMBSNJALLHNFO-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251768
• PubChem CID: 16398672

CALCULATED PROPERTIES

• Acid pKa: 1.4667434
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.007046
• LogD (pH = 7.4): 1.9484527
• Log P: 2.007529
• Molar Refractivity: 121.2313 cm^3
• Polarizability: 48.427822 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds