2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide

C26H23ClN2O5S — CID 12658321

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN2O5S/c1-16-4-11-21(12-5-16)35(32,33)28-25(30)15-22-17(2)29(24-13-10-20(34-3)14-23(22)24)26(31)18-6-8-19(27)9-7-18/h4-14H,15H2,1-3H3,(H,28,30)
InChIKeyNSESFZPAOUJYIA-UHFFFAOYSA-N
MW511.00 g/mol
LogP4.66
Rot. Bonds6

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

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 12658321) has the molecular formula C26H23ClN2O5S and a molecular weight of 511.00 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide
PubChem CID12658321
Molecular FormulaC26H23ClN2O5S
Molecular Weight511.00 g/mol
Exact Mass510.10
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN2O5S/c1-16-4-11-21(12-5-16)35(32,33)28-25(30)15-22-17(2)29(24-13-10-20(34-3)14-23(22)24)26(31)18-6-8-19(27)9-7-18/h4-14H,15H2,1-3H3,(H,28,30)
InChIKeyNSESFZPAOUJYIA-UHFFFAOYSA-N
XLogP4.66
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide (CID 12658321) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide is COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide?
The InChIKey is NSESFZPAOUJYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c1-16-4-11-21(12-5-16)35(32,33)28-25(30)15-22-17(2)29(24-13-10-20(34-3)14-23(22)24)26(31)18-6-8-19(27)9-7-18/h4-14H,15H2,1-3H3,(H,28,30).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 511.00 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 12658321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).