ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate

C21H20N4O4S — CID 176891642

IUPACethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(/C=N/NS(=O)(=O)c3ccccc3C)ccc2n1CC#N
InChIInChI=1S/C21H20N4O4S/c1-3-29-21(26)19-13-17-12-16(8-9-18(17)25(19)11-10-22)14-23-24-30(27,28)20-7-5-4-6-15(20)2/h4-9,12-14,24H,3,11H2,1-2H3/b23-14+
InChIKeyYPCFMEGFGXSSBU-OEAKJJBVSA-N
MW424.48 g/mol
LogP2.96
Rot. Bonds7

About ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate

ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate (PubChem CID 176891642) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate
PubChem CID176891642
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Nameethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(/C=N/NS(=O)(=O)c3ccccc3C)ccc2n1CC#N
InChIInChI=1S/C21H20N4O4S/c1-3-29-21(26)19-13-17-12-16(8-9-18(17)25(19)11-10-22)14-23-24-30(27,28)20-7-5-4-6-15(20)2/h4-9,12-14,24H,3,11H2,1-2H3/b23-14+
InChIKeyYPCFMEGFGXSSBU-OEAKJJBVSA-N
XLogP2.96
TPSA113.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate
CID 14595499
ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate
CID 156821165
ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177289077
ethyl 5-fluoro-1-[(3-methyl-2-pyridinyl)methyl]indole-2-carboxylate
CID 15979106
ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate
CID 15979366
ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate
CID 57089788
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
N-[(E)-(3-ethoxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
CID 110517904
ethyl 1-(2-phenylethyl)-5-sulfamoylindole-2-carboxylate
CID 164612993
ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate
CID 18362058
ethyl 1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]methyl]indole-2-carboxylate
CID 70241933
2,5-dimethyl-N-[(3-methylphenyl)methylideneamino]benzenesulfonamide
CID 2432038

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate (CID 176891642) is ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate is CCOC(=O)c1cc2cc(/C=N/NS(=O)(=O)c3ccccc3C)ccc2n1CC#N.
What is the InChIKey of ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate?
The InChIKey is YPCFMEGFGXSSBU-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-3-29-21(26)19-13-17-12-16(8-9-18(17)25(19)11-10-22)14-23-24-30(27,28)20-7-5-4-6-15(20)2/h4-9,12-14,24H,3,11H2,1-2H3/b23-14+.
What are the key properties of ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate?
ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate is sourced from PubChem (CID 176891642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).