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

• ChemBase ID: 205007
• Molecular Formular: C28H30ClNO4
• Molecular Mass: 479.9951
• Monoisotopic Mass: 479.18633613
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(c(c(=O)o2)CCCCCC)C)cc1Cl
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc(c(c2)OCC(=O)c1c(C)n(c2c1cccc2)C)Cl
• InChI: InChI=1S/C28H30ClNO4/c1-5-6-7-8-11-19-17(2)21-14-22(29)26(15-25(21)34-28(19)32)33-16-24(31)27-18(3)30(4)23-13-10-9-12-20(23)27/h9-10,12-15H,5-8,11,16H2,1-4H3
• InChIKey: SHHOXBYAZSLKDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3-hexyl-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one

Database IDs

• PubChem SID: 164260917
• PubChem CID: 1771611

CALCULATED PROPERTIES

• Acid pKa: 16.387842
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.9017434
• LogD (pH = 7.4): 6.9017434
• Log P: 6.9017434
• Molar Refractivity: 135.4953 cm^3
• Polarizability: 53.20691 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds