ethyl 1-(benzenesulfonyl)indole-3-carboxylate

C17H15NO4S — CID 506826

IUPACethyl 1-(benzenesulfonyl)indole-3-carboxylate
SMILESCCOC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C17H15NO4S/c1-2-22-17(19)15-12-18(16-11-7-6-10-14(15)16)23(20,21)13-8-4-3-5-9-13/h3-12H,2H2,1H3
InChIKeyOXYQSCWGVLKSEB-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.06
Rot. Bonds4

About ethyl 1-(benzenesulfonyl)indole-3-carboxylate

ethyl 1-(benzenesulfonyl)indole-3-carboxylate (PubChem CID 506826) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)indole-3-carboxylate
PubChem CID506826
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Nameethyl 1-(benzenesulfonyl)indole-3-carboxylate
SMILESCCOC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C17H15NO4S/c1-2-22-17(19)15-12-18(16-11-7-6-10-14(15)16)23(20,21)13-8-4-3-5-9-13/h3-12H,2H2,1H3
InChIKeyOXYQSCWGVLKSEB-UHFFFAOYSA-N
XLogP3.06
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)indole-3-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)indole-3-carboxylate (CID 506826) is ethyl 1-(benzenesulfonyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)indole-3-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)indole-3-carboxylate is CCOC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of ethyl 1-(benzenesulfonyl)indole-3-carboxylate?
The InChIKey is OXYQSCWGVLKSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-2-22-17(19)15-12-18(16-11-7-6-10-14(15)16)23(20,21)13-8-4-3-5-9-13/h3-12H,2H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)indole-3-carboxylate?
ethyl 1-(benzenesulfonyl)indole-3-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)indole-3-carboxylate is sourced from PubChem (CID 506826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).