ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate

C12H16N2O4S — CID 114456036

IUPACethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)N1CCc2cccc(N)c21
InChIInChI=1S/C12H16N2O4S/c1-2-18-11(15)8-19(16,17)14-7-6-9-4-3-5-10(13)12(9)14/h3-5H,2,6-8,13H2,1H3
InChIKeyFCFCUQZABIHGHK-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.52
Rot. Bonds4

About ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate

ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate (PubChem CID 114456036) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate
PubChem CID114456036
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Nameethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)N1CCc2cccc(N)c21
InChIInChI=1S/C12H16N2O4S/c1-2-18-11(15)8-19(16,17)14-7-6-9-4-3-5-10(13)12(9)14/h3-5H,2,6-8,13H2,1H3
InChIKeyFCFCUQZABIHGHK-UHFFFAOYSA-N
XLogP0.52
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate?
The IUPAC name of ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate (CID 114456036) is ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate.
What is the SMILES notation for ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate?
The canonical SMILES for ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate is CCOC(=O)CS(=O)(=O)N1CCc2cccc(N)c21.
What is the InChIKey of ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate?
The InChIKey is FCFCUQZABIHGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-2-18-11(15)8-19(16,17)14-7-6-9-4-3-5-10(13)12(9)14/h3-5H,2,6-8,13H2,1H3.
What are the key properties of ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate?
ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate has a molecular weight of 284.34 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]acetate is sourced from PubChem (CID 114456036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).