3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one

C27H22ClF2NO3 — CID 155929641

IUPAC3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one
SMILESCOc1ccc2c(c1)c(CC(F)(F)C(=O)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClF2NO3/c1-16-4-6-18(7-5-16)25(32)27(29,30)15-23-17(2)31(24-13-12-21(34-3)14-22(23)24)26(33)19-8-10-20(28)11-9-19/h4-14H,15H2,1-3H3
InChIKeyQJWHSIVWOGRQAR-UHFFFAOYSA-N
MW481.93 g/mol
LogP6.67
Rot. Bonds6

About 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one

3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one (PubChem CID 155929641) has the molecular formula C27H22ClF2NO3 and a molecular weight of 481.93 g/mol. Its IUPAC name is 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one
PubChem CID155929641
Molecular FormulaC27H22ClF2NO3
Molecular Weight481.93 g/mol
Exact Mass481.13
IUPAC Name3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one
SMILESCOc1ccc2c(c1)c(CC(F)(F)C(=O)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClF2NO3/c1-16-4-6-18(7-5-16)25(32)27(29,30)15-23-17(2)31(24-13-12-21(34-3)14-22(23)24)26(33)19-8-10-20(28)11-9-19/h4-14H,15H2,1-3H3
InChIKeyQJWHSIVWOGRQAR-UHFFFAOYSA-N
XLogP6.67
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.93
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one (CID 155929641) is 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one is COc1ccc2c(c1)c(CC(F)(F)C(=O)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one?
The InChIKey is QJWHSIVWOGRQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2NO3/c1-16-4-6-18(7-5-16)25(32)27(29,30)15-23-17(2)31(24-13-12-21(34-3)14-22(23)24)26(33)19-8-10-20(28)11-9-19/h4-14H,15H2,1-3H3.
What are the key properties of 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one?
3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one has a molecular weight of 481.93 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2,2-difluoro-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 155929641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).