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

• ChemBase ID: 192457
• Molecular Formular: C26H23N5O3
• Molecular Mass: 453.49252
• Monoisotopic Mass: 453.18008962
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(Cn2nnc3c2cccc3)c(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1Cn1nnc2c1cccc2)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C26H23N5O3/c1-34-23-11-10-15(12-16(23)14-31-22-9-5-4-8-20(22)29-30-31)24-25-18(13-21(28-24)26(32)33)17-6-2-3-7-19(17)27-25/h2-12,21,24,27-28H,13-14H2,1H3,(H,32,33)
• InChIKey: RLNKKIKRXDRZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248367
• PubChem CID: 2948464

CALCULATED PROPERTIES

• Acid pKa: 1.5678273
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6159531
• LogD (pH = 7.4): 1.5707483
• Log P: 1.6162807
• Molar Refractivity: 137.9842 cm^3
• Polarizability: 51.116486 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers(~2:1)
• Classification: Derivatives & analogs of Natural Compounds