3-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 218839
• Molecular Formular: C20H15ClN2O3
• Molecular Mass: 366.7977
• Monoisotopic Mass: 366.07712003
• SMILES: c1(c(c2c(oc1=O)cccc2)O)C1c2[nH]c3c(c2CCN1)cc(cc3)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C20H15ClN2O3/c21-10-5-6-14-13(9-10)11-7-8-22-18(17(11)23-14)16-19(24)12-3-1-2-4-15(12)26-20(16)25/h1-6,9,18,22-24H,7-8H2
• InChIKey: QASWXKAGRNBQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-4-hydroxychromen-2-one

Database IDs

• PubChem SID: 164274749
• PubChem CID: 54715630

CALCULATED PROPERTIES

• Acid pKa: 5.2847204
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.36534
• LogD (pH = 7.4): 1.3091708
• Log P: 1.4839534
• Molar Refractivity: 99.366 cm^3
• Polarizability: 39.20695 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds