ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate

C26H31N3O6S — CID 20910598

IUPACethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1
InChIInChI=1S/C26H31N3O6S/c1-4-35-26(32)20-5-7-22(8-6-20)27-25(31)19-11-13-28(14-12-19)36(33,34)23-9-10-24-21(16-23)15-17(2)29(24)18(3)30/h5-10,16-17,19H,4,11-15H2,1-3H3,(H,27,31)
InChIKeyJZVFPTRYWVAPPQ-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.20
Rot. Bonds6

About ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate

ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 20910598) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID20910598
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Nameethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1
InChIInChI=1S/C26H31N3O6S/c1-4-35-26(32)20-5-7-22(8-6-20)27-25(31)19-11-13-28(14-12-19)36(33,34)23-9-10-24-21(16-23)15-17(2)29(24)18(3)30/h5-10,16-17,19H,4,11-15H2,1-3H3,(H,27,31)
InChIKeyJZVFPTRYWVAPPQ-UHFFFAOYSA-N
XLogP3.20
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate
CID 40653874
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(2,5-dimethylphenyl)piperidine-4-carboxamide
CID 20901905
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carboxamide
CID 55508695
1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 92687748
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide
CID 20901933
(3R)-1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 92687756
1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 98276349
1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
CID 46276217
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 20901921
1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 20902090
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26253148
1-acetyl-N-(4-ethoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956431

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate (CID 20910598) is ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is JZVFPTRYWVAPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-4-35-26(32)20-5-7-22(8-6-20)27-25(31)19-11-13-28(14-12-19)36(33,34)23-9-10-24-21(16-23)15-17(2)29(24)18(3)30/h5-10,16-17,19H,4,11-15H2,1-3H3,(H,27,31).
What are the key properties of ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate?
ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 513.62 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 20910598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).