[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate

C22H24N2O6S — CID 55373885

IUPAC[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)C(C)NC(=O)c3ccccc3)ccc21
InChIInChI=1S/C22H24N2O6S/c1-3-31(28,29)24-12-11-17-13-18(9-10-19(17)24)20(25)14-30-22(27)15(2)23-21(26)16-7-5-4-6-8-16/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,23,26)
InChIKeyYGLAQWYGHGFDFL-UHFFFAOYSA-N
MW444.51 g/mol
LogP1.94
Rot. Bonds8

About [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate

[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate (PubChem CID 55373885) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate.

Molecular Properties

Compound Name[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate
PubChem CID55373885
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)C(C)NC(=O)c3ccccc3)ccc21
InChIInChI=1S/C22H24N2O6S/c1-3-31(28,29)24-12-11-17-13-18(9-10-19(17)24)20(25)14-30-22(27)15(2)23-21(26)16-7-5-4-6-8-16/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,23,26)
InChIKeyYGLAQWYGHGFDFL-UHFFFAOYSA-N
XLogP1.94
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55374152
[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-fluorobenzoate
CID 8588857
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927092
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825657
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (2S)-2-benzamidopropanoate
CID 8753386
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8528770
[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-chloropyridine-2-carboxylate
CID 8588922
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8517688
[2-(4-benzamidophenyl)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 55927240
2-(2,4-dichlorophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
CID 7541316

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate?
The IUPAC name of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate (CID 55373885) is [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate.
What is the SMILES notation for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate?
The canonical SMILES for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate is CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)C(C)NC(=O)c3ccccc3)ccc21.
What is the InChIKey of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate?
The InChIKey is YGLAQWYGHGFDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-3-31(28,29)24-12-11-17-13-18(9-10-19(17)24)20(25)14-30-22(27)15(2)23-21(26)16-7-5-4-6-8-16/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,23,26).
What are the key properties of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate?
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate has a molecular weight of 444.51 g/mol, XLogP of 1.94, 8 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] 2-benzamidopropanoate is sourced from PubChem (CID 55373885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).