[2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

C25H23N3O6S — CID 2092411

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
SMILESC[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C25H23N3O6S/c1-16-13-18-5-2-3-8-22(18)28(16)35(32,33)21-7-4-6-19(14-21)25(31)34-15-23(29)27-20-11-9-17(10-12-20)24(26)30/h2-12,14,16H,13,15H2,1H3,(H2,26,30)(H,27,29)/t16-/m0/s1
InChIKeyIRRKDKMXSDBJMM-INIZCTEOSA-N
MW493.54 g/mol
LogP2.72
Rot. Bonds7

About [2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

[2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (PubChem CID 2092411) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
PubChem CID2092411
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
SMILESC[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C25H23N3O6S/c1-16-13-18-5-2-3-8-22(18)28(16)35(32,33)21-7-4-6-19(14-21)25(31)34-15-23(29)27-20-11-9-17(10-12-20)24(26)30/h2-12,14,16H,13,15H2,1H3,(H2,26,30)(H,27,29)/t16-/m0/s1
InChIKeyIRRKDKMXSDBJMM-INIZCTEOSA-N
XLogP2.72
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate with MolForge

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Related Compounds

[2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2350003
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2347471
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551147
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42965395
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 5227782
[2-(cyclooctylamino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551237
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551060
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 23792165
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551038
[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2539387
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42963889
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 6515695

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (CID 2092411) is [2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The InChIKey is IRRKDKMXSDBJMM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-16-13-18-5-2-3-8-22(18)28(16)35(32,33)21-7-4-6-19(14-21)25(31)34-15-23(29)27-20-11-9-17(10-12-20)24(26)30/h2-12,14,16H,13,15H2,1H3,(H2,26,30)(H,27,29)/t16-/m0/s1.
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
[2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate has a molecular weight of 493.54 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 2092411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).