1-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

• ChemBase ID: 188173
• Molecular Formular: C27H27N3O5S
• Molecular Mass: 505.58538
• Monoisotopic Mass: 505.16714198
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)CSc1ncccc1)C(=O)O.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1CSc1ccccn1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C25H23N3O3S.C2H4O2/c1-31-21-10-9-15(12-16(21)14-32-22-8-4-5-11-26-22)23-24-18(13-20(28-23)25(29)30)17-6-2-3-7-19(17)27-24;1-2(3)4/h2-12,20,23,27-28H,13-14H2,1H3,(H,29,30);1H3,(H,3,4)
• InChIKey: GOJXFUJODJIYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid
• IUPAC Traditional name: 1-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

Database IDs

• PubChem SID: 164244083
• PubChem CID: 52993576

CALCULATED PROPERTIES

• Acid pKa: 1.27039
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0599666
• LogD (pH = 7.4): 2.017688
• Log P: 2.061703
• Molar Refractivity: 125.7328 cm^3
• Polarizability: 49.910625 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Description: Diastereomers(1:1) & Rotamers
• Classification: Derivatives & analogs of Natural Compounds