[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C21H23N3O6S — CID 2475617

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C21H23N3O6S/c1-15(25)22-17-7-9-18(10-8-17)31(28,29)23(2)13-21(27)30-14-20(26)24-12-11-16-5-3-4-6-19(16)24/h3-10H,11-14H2,1-2H3,(H,22,25)
InChIKeyBIYUXDKFQVZQMP-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.40
Rot. Bonds7

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 2475617) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID2475617
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C21H23N3O6S/c1-15(25)22-17-7-9-18(10-8-17)31(28,29)23(2)13-21(27)30-14-20(26)24-12-11-16-5-3-4-6-19(16)24/h3-10H,11-14H2,1-2H3,(H,22,25)
InChIKeyBIYUXDKFQVZQMP-UHFFFAOYSA-N
XLogP1.40
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23764024
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 51723611
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 18204253
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2478531
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 55304122
N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
CID 4847240
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2499682
1-acetyl-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,2-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 20901814
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489293
N-[4-[[2-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
CID 32501120
4-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 30273158

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 2475617) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is BIYUXDKFQVZQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-15(25)22-17-7-9-18(10-8-17)31(28,29)23(2)13-21(27)30-14-20(26)24-12-11-16-5-3-4-6-19(16)24/h3-10H,11-14H2,1-2H3,(H,22,25).
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 445.50 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 2475617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).