3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide

C21H18ClF3N2O5S — CID 71600944

IUPAC3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide
SMILESCOc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)C(F)(F)F)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N2O5S/c1-12-16-11-15(32-2)7-8-18(16)27(20(29)13-3-5-14(22)6-4-13)17(12)9-10-19(28)26-33(30,31)21(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)
InChIKeyBOWCSHWJPAAYPZ-UHFFFAOYSA-N
MW502.90 g/mol
LogP4.20
Rot. Bonds6

About 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide

3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide (PubChem CID 71600944) has the molecular formula C21H18ClF3N2O5S and a molecular weight of 502.90 g/mol. Its IUPAC name is 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide.

Molecular Properties

Compound Name3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide
PubChem CID71600944
Molecular FormulaC21H18ClF3N2O5S
Molecular Weight502.90 g/mol
Exact Mass502.06
IUPAC Name3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide
SMILESCOc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)C(F)(F)F)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N2O5S/c1-12-16-11-15(32-2)7-8-18(16)27(20(29)13-3-5-14(22)6-4-13)17(12)9-10-19(28)26-33(30,31)21(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)
InChIKeyBOWCSHWJPAAYPZ-UHFFFAOYSA-N
XLogP4.20
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide?
The IUPAC name of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide (CID 71600944) is 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide.
What is the SMILES notation for 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide?
The canonical SMILES for 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide is COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)C(F)(F)F)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide?
The InChIKey is BOWCSHWJPAAYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O5S/c1-12-16-11-15(32-2)7-8-18(16)27(20(29)13-3-5-14(22)6-4-13)17(12)9-10-19(28)26-33(30,31)21(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28).
What are the key properties of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide?
3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide has a molecular weight of 502.90 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(trifluoromethylsulfonyl)propanamide is sourced from PubChem (CID 71600944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).