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

C27H25ClN2O5S — CID 71600947

IUPAC3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(2-methylphenyl)sulfonylpropanamide
SMILESCOc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccccc1C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O5S/c1-17-6-4-5-7-25(17)36(33,34)29-26(31)15-14-23-18(2)22-16-21(35-3)12-13-24(22)30(23)27(32)19-8-10-20(28)11-9-19/h4-13,16H,14-15H2,1-3H3,(H,29,31)
InChIKeyVACWCUDFDMTFCX-UHFFFAOYSA-N
MW525.03 g/mol
LogP5.05
Rot. Bonds7

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

3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(2-methylphenyl)sulfonylpropanamide (PubChem CID 71600947) has the molecular formula C27H25ClN2O5S and a molecular weight of 525.03 g/mol. Its IUPAC name is 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(2-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound Name3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(2-methylphenyl)sulfonylpropanamide
PubChem CID71600947
Molecular FormulaC27H25ClN2O5S
Molecular Weight525.03 g/mol
Exact Mass524.12
IUPAC Name3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(2-methylphenyl)sulfonylpropanamide
SMILESCOc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccccc1C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O5S/c1-17-6-4-5-7-25(17)36(33,34)29-26(31)15-14-23-18(2)22-16-21(35-3)12-13-24(22)30(23)27(32)19-8-10-20(28)11-9-19/h4-13,16H,14-15H2,1-3H3,(H,29,31)
InChIKeyVACWCUDFDMTFCX-UHFFFAOYSA-N
XLogP5.05
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 55.05
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-(2-methylphenyl)sulfonylpropanamide?
The IUPAC name of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(2-methylphenyl)sulfonylpropanamide (CID 71600947) is 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(2-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(2-methylphenyl)sulfonylpropanamide?
The canonical SMILES for 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(2-methylphenyl)sulfonylpropanamide is COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccccc1C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(2-methylphenyl)sulfonylpropanamide?
The InChIKey is VACWCUDFDMTFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5S/c1-17-6-4-5-7-25(17)36(33,34)29-26(31)15-14-23-18(2)22-16-21(35-3)12-13-24(22)30(23)27(32)19-8-10-20(28)11-9-19/h4-13,16H,14-15H2,1-3H3,(H,29,31).
What are the key properties of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(2-methylphenyl)sulfonylpropanamide?
3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-(2-methylphenyl)sulfonylpropanamide has a molecular weight of 525.03 g/mol, XLogP of 5.05, 7 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-(2-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 71600947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).