ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate

C24H28ClN3O5S — CID 58078399

IUPACethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C24H28ClN3O5S/c1-2-33-24(30)9-8-23(29)28-11-10-18-16-21(6-7-22(18)28)34(31,32)27-14-12-26(13-15-27)20-5-3-4-19(25)17-20/h3-7,16-17H,2,8-15H2,1H3
InChIKeyYNVRRYNHUCRDTN-UHFFFAOYSA-N
MW506.02 g/mol
LogP3.08
Rot. Bonds7

About ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate

ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate (PubChem CID 58078399) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate
PubChem CID58078399
Molecular FormulaC24H28ClN3O5S
Molecular Weight506.02 g/mol
Exact Mass505.14
IUPAC Nameethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C24H28ClN3O5S/c1-2-33-24(30)9-8-23(29)28-11-10-18-16-21(6-7-22(18)28)34(31,32)27-14-12-26(13-15-27)20-5-3-4-19(25)17-20/h3-7,16-17H,2,8-15H2,1H3
InChIKeyYNVRRYNHUCRDTN-UHFFFAOYSA-N
XLogP3.08
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44599035
(4-chlorophenyl)-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 44624666
[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-(4-methoxyphenyl)methanone
CID 44624183
N-(4-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-methyl-2,3-dihydroindole-1-carboxamide
CID 143931035
N-(4-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carboxamide
CID 44624249
5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 67343821
3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid
CID 44624667
1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 46504811
N-ethyl-5-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carboxamide
CID 53058919
5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N-propyl-2,3-dihydroindole-1-carboxamide
CID 53058977
1-(3-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 35764669
1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025637

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate (CID 58078399) is ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21.
What is the InChIKey of ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The InChIKey is YNVRRYNHUCRDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-2-33-24(30)9-8-23(29)28-11-10-18-16-21(6-7-22(18)28)34(31,32)27-14-12-26(13-15-27)20-5-3-4-19(25)17-20/h3-7,16-17H,2,8-15H2,1H3.
What are the key properties of ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate?
ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate has a molecular weight of 506.02 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate is sourced from PubChem (CID 58078399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).