ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate

C24H29ClN4O5S — CID 44624594

IUPACethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C24H29ClN4O5S/c1-2-34-23(30)8-10-26-24(31)29-11-9-18-16-21(6-7-22(18)29)35(32,33)28-14-12-27(13-15-28)20-5-3-4-19(25)17-20/h3-7,16-17H,2,8-15H2,1H3,(H,26,31)
InChIKeyILLYBEMUOIIGFC-UHFFFAOYSA-N
MW521.04 g/mol
LogP2.88
Rot. Bonds7

About ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate

ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate (PubChem CID 44624594) has the molecular formula C24H29ClN4O5S and a molecular weight of 521.04 g/mol. Its IUPAC name is ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate
PubChem CID44624594
Molecular FormulaC24H29ClN4O5S
Molecular Weight521.04 g/mol
Exact Mass520.15
IUPAC Nameethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C24H29ClN4O5S/c1-2-34-23(30)8-10-26-24(31)29-11-9-18-16-21(6-7-22(18)29)35(32,33)28-14-12-27(13-15-28)20-5-3-4-19(25)17-20/h3-7,16-17H,2,8-15H2,1H3,(H,26,31)
InChIKeyILLYBEMUOIIGFC-UHFFFAOYSA-N
XLogP2.88
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate (CID 44624594) is ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21.
What is the InChIKey of ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate?
The InChIKey is ILLYBEMUOIIGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5S/c1-2-34-23(30)8-10-26-24(31)29-11-9-18-16-21(6-7-22(18)29)35(32,33)28-14-12-27(13-15-28)20-5-3-4-19(25)17-20/h3-7,16-17H,2,8-15H2,1H3,(H,26,31).
What are the key properties of ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate?
ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate has a molecular weight of 521.04 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoate is sourced from PubChem (CID 44624594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).