1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 186700
• Molecular Formular: C25H23N5O
• Molecular Mass: 409.48302
• Monoisotopic Mass: 409.19026038
• SMILES: c12[nH]c3c(c1CCNC2c1cc(Cn2nnc4c2cccc4)c(cc1)OC)cccc3
• Canonical SMILES: COc1ccc(cc1Cn1nnc2c1cccc2)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H23N5O/c1-31-23-11-10-16(14-17(23)15-30-22-9-5-4-8-21(22)28-29-30)24-25-19(12-13-26-24)18-6-2-3-7-20(18)27-25/h2-11,14,24,26-27H,12-13,15H2,1H3
• InChIKey: RXFOOPNQCJKEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-1,2,3-benzotriazole

Database IDs

• PubChem SID: 164242610
• PubChem CID: 5191063

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7425537
• LogD (pH = 7.4): 3.4628968
• Log P: 4.3930006
• Molar Refractivity: 132.1543 cm^3
• Polarizability: 48.759785 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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