6-chloro-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-propyl-2H-chromen-2-one

• ChemBase ID: 206568
• Molecular Formular: C25H24ClNO5
• Molecular Mass: 453.91476
• Monoisotopic Mass: 453.13430055
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2c(c(cc(=O)o2)CCC)cc1Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C25H24ClNO5/c1-5-6-15-9-24(29)32-22-12-23(19(26)11-17(15)22)31-13-21(28)25-14(2)27(3)20-8-7-16(30-4)10-18(20)25/h7-12H,5-6,13H2,1-4H3
• InChIKey: QIXSRGXZCMWXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one

Database IDs

• PubChem SID: 164262478
• PubChem CID: 1776000

CALCULATED PROPERTIES

• Acid pKa: 16.549334
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0148153
• LogD (pH = 7.4): 5.0148153
• Log P: 5.0148153
• Molar Refractivity: 123.7984 cm^3
• Polarizability: 48.358345 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds