ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate

C18H14N2O4S — CID 126608454

IUPACethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C#N)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14N2O4S/c1-2-24-18(21)17-11-14-9-8-13(12-19)10-16(14)20(17)25(22,23)15-6-4-3-5-7-15/h3-11H,2H2,1H3
InChIKeyLKWGBUFCHSIJIY-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.93
Rot. Bonds4

About ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate

ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate (PubChem CID 126608454) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate
PubChem CID126608454
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Nameethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C#N)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14N2O4S/c1-2-24-18(21)17-11-14-9-8-13(12-19)10-16(14)20(17)25(22,23)15-6-4-3-5-7-15/h3-11H,2H2,1H3
InChIKeyLKWGBUFCHSIJIY-UHFFFAOYSA-N
XLogP2.93
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
1-(benzenesulfonyl)-2-methylindole-6-carbonitrile
CID 170985237
ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate
CID 142633823
1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile
CID 89395225
3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile
CID 126608417
methyl 6-cyano-1-ethylindole-2-carboxylate
CID 45095679
ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate
CID 57089788
ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate
CID 118159434
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
ethyl 9-(benzenesulfonyl)-2-methylcarbazole-3-carboxylate
CID 102400135
6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid
CID 175143205
ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate
CID 153082578

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate (CID 126608454) is ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate is CCOC(=O)c1cc2ccc(C#N)cc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate?
The InChIKey is LKWGBUFCHSIJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-2-24-18(21)17-11-14-9-8-13(12-19)10-16(14)20(17)25(22,23)15-6-4-3-5-7-15/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate?
ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate has a molecular weight of 354.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate is sourced from PubChem (CID 126608454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).