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

• ChemBase ID: 206608
• Molecular Formular: C29H32ClNO5
• Molecular Mass: 510.02108
• Monoisotopic Mass: 509.19690081
• SMILES: c1(c(n(c2c1cc(cc2)OC)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(c2c1cc(OC)cc2)C)Cl
• InChI: InChI=1S/C29H32ClNO5/c1-6-7-8-9-10-20-17(2)21-14-23(30)27(15-26(21)36-29(20)33)35-16-25(32)28-18(3)31(4)24-12-11-19(34-5)13-22(24)28/h11-15H,6-10,16H2,1-5H3
• InChIKey: KGYNAELILZTUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262518
• PubChem CID: 1776110

CALCULATED PROPERTIES

• Acid pKa: 16.549232
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.744072
• LogD (pH = 7.4): 6.744072
• Log P: 6.744072
• Molar Refractivity: 141.9585 cm^3
• Polarizability: 55.72143 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds