[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate

C20H18ClNO5S — CID 3692012

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)CCS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C20H18ClNO5S/c1-13-20(14-6-2-4-8-16(14)22-13)17(23)12-27-19(24)10-11-28(25,26)18-9-5-3-7-15(18)21/h2-9,22H,10-12H2,1H3
InChIKeyCDRMNKLGHCIZOY-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.72
Rot. Bonds7

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate (PubChem CID 3692012) has the molecular formula C20H18ClNO5S and a molecular weight of 419.89 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate
PubChem CID3692012
Molecular FormulaC20H18ClNO5S
Molecular Weight419.89 g/mol
Exact Mass419.06
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)CCS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C20H18ClNO5S/c1-13-20(14-6-2-4-8-16(14)22-13)17(23)12-27-19(24)10-11-28(25,26)18-9-5-3-7-15(18)21/h2-9,22H,10-12H2,1H3
InChIKeyCDRMNKLGHCIZOY-UHFFFAOYSA-N
XLogP3.72
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843521
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 7865660
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 47003724
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862850
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 46563110
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791394
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853705
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532021
2-(3,4-dichlorophenoxy)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 7751372
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821333
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 2511881

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate (CID 3692012) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)CCS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate?
The InChIKey is CDRMNKLGHCIZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5S/c1-13-20(14-6-2-4-8-16(14)22-13)17(23)12-27-19(24)10-11-28(25,26)18-9-5-3-7-15(18)21/h2-9,22H,10-12H2,1H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate has a molecular weight of 419.89 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 3692012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).