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

C28H29ClN4O5S — CID 68559839

IUPACethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc32)c1
InChIInChI=1S/C28H29ClN4O5S/c1-2-38-27(34)21-5-3-7-23(17-21)30-28(35)33-12-11-20-18-25(9-10-26(20)33)39(36,37)32-15-13-31(14-16-32)24-8-4-6-22(29)19-24/h3-10,17-19H,2,11-16H2,1H3,(H,30,35)
InChIKeyRSJBPFRPKJBGQF-UHFFFAOYSA-N
MW569.08 g/mol
LogP4.62
Rot. Bonds6

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

ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate (PubChem CID 68559839) has the molecular formula C28H29ClN4O5S and a molecular weight of 569.08 g/mol. Its IUPAC name is ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate
PubChem CID68559839
Molecular FormulaC28H29ClN4O5S
Molecular Weight569.08 g/mol
Exact Mass568.15
IUPAC Nameethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc32)c1
InChIInChI=1S/C28H29ClN4O5S/c1-2-38-27(34)21-5-3-7-23(17-21)30-28(35)33-12-11-20-18-25(9-10-26(20)33)39(36,37)32-15-13-31(14-16-32)24-8-4-6-22(29)19-24/h3-10,17-19H,2,11-16H2,1H3,(H,30,35)
InChIKeyRSJBPFRPKJBGQF-UHFFFAOYSA-N
XLogP4.62
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.08
LogP ≤ 54.62
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]benzoate?
The IUPAC name of ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate (CID 68559839) is ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc32)c1.
What is the InChIKey of ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate?
The InChIKey is RSJBPFRPKJBGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O5S/c1-2-38-27(34)21-5-3-7-23(17-21)30-28(35)33-12-11-20-18-25(9-10-26(20)33)39(36,37)32-15-13-31(14-16-32)24-8-4-6-22(29)19-24/h3-10,17-19H,2,11-16H2,1H3,(H,30,35).
What are the key properties of ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate?
ethyl 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate has a molecular weight of 569.08 g/mol, XLogP of 4.62, 6 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]benzoate is sourced from PubChem (CID 68559839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).