ethyl 1-(benzenesulfonyl)indole-6-carboxylate

C17H15NO4S — CID 14811312

IUPACethyl 1-(benzenesulfonyl)indole-6-carboxylate
SMILESCCOC(=O)c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C17H15NO4S/c1-2-22-17(19)14-9-8-13-10-11-18(16(13)12-14)23(20,21)15-6-4-3-5-7-15/h3-12H,2H2,1H3
InChIKeyLBUBXDIQIKTKKT-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.06
Rot. Bonds4

About ethyl 1-(benzenesulfonyl)indole-6-carboxylate

ethyl 1-(benzenesulfonyl)indole-6-carboxylate (PubChem CID 14811312) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)indole-6-carboxylate
PubChem CID14811312
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Nameethyl 1-(benzenesulfonyl)indole-6-carboxylate
SMILESCCOC(=O)c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C17H15NO4S/c1-2-22-17(19)14-9-8-13-10-11-18(16(13)12-14)23(20,21)15-6-4-3-5-7-15/h3-12H,2H2,1H3
InChIKeyLBUBXDIQIKTKKT-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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Related Compounds

Methyl 1-(benzenesulfonyl)-1H-indole-3-carboxylate
CID 3829008
Methyl indole-6-carboxylate
CID 639844
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-6-carboxylate
CID 11632670
Tryptamine sulfonamide, 32
CID 24825395
ethyl 3-(pyridin-4-yl)-1H-indole-6-carboxylate
CID 44410730
1-(Benzenesulfonyl)-3-cyclohexyl-2-phenyl-indole-6-carboxylic acid
CID 5275441
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
Methyl N-methylindole-6-carboxylate
CID 639843
2-(3-Methyl-indole-1-sulfonyl)-benzoic acid
CID 44393556
2-(4-Fluoro-indole-1-sulfonyl)-benzoic acid
CID 44393638
[2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2462632
ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate
CID 4316078

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)indole-6-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)indole-6-carboxylate (CID 14811312) is ethyl 1-(benzenesulfonyl)indole-6-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)indole-6-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)indole-6-carboxylate is CCOC(=O)c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)indole-6-carboxylate?
The InChIKey is LBUBXDIQIKTKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-2-22-17(19)14-9-8-13-10-11-18(16(13)12-14)23(20,21)15-6-4-3-5-7-15/h3-12H,2H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)indole-6-carboxylate?
ethyl 1-(benzenesulfonyl)indole-6-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-6-carboxylate is sourced from PubChem (CID 14811312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).