1-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 187893
• Molecular Formular: C28H25N3O4S2
• Molecular Mass: 531.6458
• Monoisotopic Mass: 531.1286483
• SMILES: c12c(c3c([nH]1)ccc(c3)OC)CC(NC2c1cc(c(cc1)OC)CSc1nc2c(s1)cccc2)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c1CC(NC(c1[nH]2)c1ccc(c(c1)CSc1nc2c(s1)cccc2)OC)C(=O)O
• InChI: InChI=1S/C28H25N3O4S2/c1-34-17-8-9-20-18(12-17)19-13-22(27(32)33)30-25(26(19)29-20)15-7-10-23(35-2)16(11-15)14-36-28-31-21-5-3-4-6-24(21)37-28/h3-12,22,25,29-30H,13-14H2,1-2H3,(H,32,33)
• InChIKey: RHRZCIDHHVPAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-6-methoxy-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}-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164243803
• PubChem CID: 3718421

CALCULATED PROPERTIES

• Acid pKa: 1.5164537
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.352834
• LogD (pH = 7.4): 3.3084552
• Log P: 3.3531587
• Molar Refractivity: 144.5834 cm^3
• Polarizability: 58.629433 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds