ethyl 1-(benzenesulfonyl)indole-2-carboxylate

C17H15NO4S — CID 506886

IUPACethyl 1-(benzenesulfonyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15NO4S/c1-2-22-17(19)16-12-13-8-6-7-11-15(13)18(16)23(20,21)14-9-4-3-5-10-14/h3-12H,2H2,1H3
InChIKeyGOOXLJLBPRDYSB-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.06
Rot. Bonds4

About ethyl 1-(benzenesulfonyl)indole-2-carboxylate

ethyl 1-(benzenesulfonyl)indole-2-carboxylate (PubChem CID 506886) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)indole-2-carboxylate
PubChem CID506886
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Nameethyl 1-(benzenesulfonyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15NO4S/c1-2-22-17(19)16-12-13-8-6-7-11-15(13)18(16)23(20,21)14-9-4-3-5-10-14/h3-12H,2H2,1H3
InChIKeyGOOXLJLBPRDYSB-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

ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate
CID 126608454
1-(benzenesulfonyl)indole-2-carbonyl chloride
CID 2776221
ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate
CID 153082578
1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one
CID 23254190
ethyl 9-(benzenesulfonyl)-2-methylcarbazole-3-carboxylate
CID 102400135
[1-(benzenesulfonyl)indol-2-yl]-naphthalen-2-ylmethanone
CID 56955530
dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate
CID 10600714
ethyl 1-(difluoromethyl)indole-2-carboxylate
CID 56618852
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate
CID 139995122
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate
CID 119084453

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)indole-2-carboxylate (CID 506886) is ethyl 1-(benzenesulfonyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)indole-2-carboxylate is CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)indole-2-carboxylate?
The InChIKey is GOOXLJLBPRDYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-2-22-17(19)16-12-13-8-6-7-11-15(13)18(16)23(20,21)14-9-4-3-5-10-14/h3-12H,2H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)indole-2-carboxylate?
ethyl 1-(benzenesulfonyl)indole-2-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-2-carboxylate is sourced from PubChem (CID 506886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).