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

C13H18N2O4S — CID 114456039

IUPACethyl 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)N1CCc2cccc(N)c21
InChIInChI=1S/C13H18N2O4S/c1-2-19-12(16)7-9-20(17,18)15-8-6-10-4-3-5-11(14)13(10)15/h3-5H,2,6-9,14H2,1H3
InChIKeyYLJWPXURKRVBSQ-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.91
Rot. Bonds5

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

ethyl 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate (PubChem CID 114456039) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate
PubChem CID114456039
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nameethyl 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)N1CCc2cccc(N)c21
InChIInChI=1S/C13H18N2O4S/c1-2-19-12(16)7-9-20(17,18)15-8-6-10-4-3-5-11(14)13(10)15/h3-5H,2,6-9,14H2,1H3
InChIKeyYLJWPXURKRVBSQ-UHFFFAOYSA-N
XLogP0.91
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.91
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 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate?
The IUPAC name of ethyl 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate (CID 114456039) is ethyl 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate.
What is the SMILES notation for ethyl 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate?
The canonical SMILES for ethyl 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate is CCOC(=O)CCS(=O)(=O)N1CCc2cccc(N)c21.
What is the InChIKey of ethyl 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate?
The InChIKey is YLJWPXURKRVBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-19-12(16)7-9-20(17,18)15-8-6-10-4-3-5-11(14)13(10)15/h3-5H,2,6-9,14H2,1H3.
What are the key properties of ethyl 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate?
ethyl 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate has a molecular weight of 298.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7-amino-2,3-dihydroindol-1-yl)sulfonyl]propanoate is sourced from PubChem (CID 114456039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).