1-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 189413
• Molecular Formular: C27H23N3O3S2
• Molecular Mass: 501.61982
• Monoisotopic Mass: 501.11808361
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)CSc1nc2c(s1)cccc2)C(=O)O
• Canonical SMILES: COc1ccc(cc1CSc1nc2c(s1)cccc2)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C27H23N3O3S2/c1-33-22-11-10-15(12-16(22)14-34-27-30-20-8-4-5-9-23(20)35-27)24-25-18(13-21(29-24)26(31)32)17-6-2-3-7-19(17)28-25/h2-12,21,24,28-29H,13-14H2,1H3,(H,31,32)
• InChIKey: WGOJINLFMMHVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164245323
• PubChem CID: 3794331

CALCULATED PROPERTIES

• Acid pKa: 1.585317
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.5114102
• LogD (pH = 7.4): 3.4646833
• Log P: 3.511744
• Molar Refractivity: 138.1202 cm^3
• Polarizability: 56.124172 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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