ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate

C14H17NO5S — CID 102662175

IUPACethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)N1CCc2cc(C(C)=O)ccc21
InChIInChI=1S/C14H17NO5S/c1-3-20-14(17)9-21(18,19)15-7-6-12-8-11(10(2)16)4-5-13(12)15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyXDNZHDOIMWTDSN-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.14
Rot. Bonds5

About ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate

ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate (PubChem CID 102662175) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate
PubChem CID102662175
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Nameethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)N1CCc2cc(C(C)=O)ccc21
InChIInChI=1S/C14H17NO5S/c1-3-20-14(17)9-21(18,19)15-7-6-12-8-11(10(2)16)4-5-13(12)15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyXDNZHDOIMWTDSN-UHFFFAOYSA-N
XLogP1.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662170
1-[1-(cyclopropylmethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662186
ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate
CID 114456036
1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737439
4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 110737435
1-[1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737425
methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate
CID 61456955
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46814655
1-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 102662224
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8528770
[2-(4-acetylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783508
ethane;1-(1-methyl-2,3-dihydroindol-5-yl)ethanone
CID 91428758

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate?
The IUPAC name of ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate (CID 102662175) is ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate.
What is the SMILES notation for ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate?
The canonical SMILES for ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate is CCOC(=O)CS(=O)(=O)N1CCc2cc(C(C)=O)ccc21.
What is the InChIKey of ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate?
The InChIKey is XDNZHDOIMWTDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-20-14(17)9-21(18,19)15-7-6-12-8-11(10(2)16)4-5-13(12)15/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate?
ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate has a molecular weight of 311.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate is sourced from PubChem (CID 102662175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).