[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C25H30N2O6S — CID 55374152

IUPAC[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)C(NC(=O)c3cccc(C)c3)C(C)C)ccc21
InChIInChI=1S/C25H30N2O6S/c1-5-34(31,32)27-12-11-18-14-19(9-10-21(18)27)22(28)15-33-25(30)23(16(2)3)26-24(29)20-8-6-7-17(4)13-20/h6-10,13-14,16,23H,5,11-12,15H2,1-4H3,(H,26,29)
InChIKeyHGHQYQRVZIXURB-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.89
Rot. Bonds9

About [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate

[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 55374152) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID55374152
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)C(NC(=O)c3cccc(C)c3)C(C)C)ccc21
InChIInChI=1S/C25H30N2O6S/c1-5-34(31,32)27-12-11-18-14-19(9-10-21(18)27)22(28)15-33-25(30)23(16(2)3)26-24(29)20-8-6-7-17(4)13-20/h6-10,13-14,16,23H,5,11-12,15H2,1-4H3,(H,26,29)
InChIKeyHGHQYQRVZIXURB-UHFFFAOYSA-N
XLogP2.89
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55373710
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate
CID 55373885
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 42983022
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8528770
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]propanoate
CID 39905970
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 8588857
N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55685369
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7540300
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825657
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46543860
cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16564591
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8517688

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 55374152) is [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate is CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)C(NC(=O)c3cccc(C)c3)C(C)C)ccc21.
What is the InChIKey of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is HGHQYQRVZIXURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-5-34(31,32)27-12-11-18-14-19(9-10-21(18)27)22(28)15-33-25(30)23(16(2)3)26-24(29)20-8-6-7-17(4)13-20/h6-10,13-14,16,23H,5,11-12,15H2,1-4H3,(H,26,29).
What are the key properties of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 486.59 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55374152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).