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

C21H21ClN2O5S — CID 71523527

IUPAC3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-methylsulfonylpropanamide
SMILESCOc1ccc2c(c1)c(C)c(CCC(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
InChIKeyPLYKGAOPLXCEPT-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.31
Rot. Bonds6

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

3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-methylsulfonylpropanamide (PubChem CID 71523527) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-methylsulfonylpropanamide
PubChem CID71523527
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Name3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-methylsulfonylpropanamide
SMILESCOc1ccc2c(c1)c(C)c(CCC(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
InChIKeyPLYKGAOPLXCEPT-UHFFFAOYSA-N
XLogP3.31
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.31
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-methylsulfonylpropanamide?
The IUPAC name of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-methylsulfonylpropanamide (CID 71523527) is 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-methylsulfonylpropanamide?
The canonical SMILES for 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-methylsulfonylpropanamide is COc1ccc2c(c1)c(C)c(CCC(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-methylsulfonylpropanamide?
The InChIKey is PLYKGAOPLXCEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25).
What are the key properties of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-methylsulfonylpropanamide?
3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-methylsulfonylpropanamide has a molecular weight of 448.93 g/mol, XLogP of 3.31, 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-methylsulfonylpropanamide is sourced from PubChem (CID 71523527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).