ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate

C29H25ClFN2O6PS — CID 76797919

IUPACethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate
SMILESCCOC(=O)c1c(P(=O)(OCC)c2cc(C)cc(C=CC#N)c2)c2c(F)c(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H25ClFN2O6PS/c1-4-38-29(34)27-28(40(35,39-5-2)21-17-19(3)16-20(18-21)10-9-15-32)25-24(14-13-23(30)26(25)31)33(27)41(36,37)22-11-7-6-8-12-22/h6-14,16-18H,4-5H2,1-3H3
InChIKeyGQVGZTVCQQLERF-UHFFFAOYSA-N
MW615.02 g/mol
LogP5.96
Rot. Bonds9

About ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate

ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate (PubChem CID 76797919) has the molecular formula C29H25ClFN2O6PS and a molecular weight of 615.02 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate
PubChem CID76797919
Molecular FormulaC29H25ClFN2O6PS
Molecular Weight615.02 g/mol
Exact Mass614.08
IUPAC Nameethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate
SMILESCCOC(=O)c1c(P(=O)(OCC)c2cc(C)cc(C=CC#N)c2)c2c(F)c(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H25ClFN2O6PS/c1-4-38-29(34)27-28(40(35,39-5-2)21-17-19(3)16-20(18-21)10-9-15-32)25-24(14-13-23(30)26(25)31)33(27)41(36,37)22-11-7-6-8-12-22/h6-14,16-18H,4-5H2,1-3H3
InChIKeyGQVGZTVCQQLERF-UHFFFAOYSA-N
XLogP5.96
TPSA115.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.02
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate with MolForge

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Related Compounds

ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate
CID 143230631
ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate
CID 54083886
(E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid
CID 11330941
ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate
CID 143230555
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523
ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate
CID 126608454
ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate
CID 142627137
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate
CID 88560291
ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate
CID 71012271
ethyl 4,6-dichloro-3-[(Z)-2-(furan-2-yl)prop-1-enyl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate
CID 59936941
ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate
CID 134907002

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate (CID 76797919) is ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate is CCOC(=O)c1c(P(=O)(OCC)c2cc(C)cc(C=CC#N)c2)c2c(F)c(Cl)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate?
The InChIKey is GQVGZTVCQQLERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN2O6PS/c1-4-38-29(34)27-28(40(35,39-5-2)21-17-19(3)16-20(18-21)10-9-15-32)25-24(14-13-23(30)26(25)31)33(27)41(36,37)22-11-7-6-8-12-22/h6-14,16-18H,4-5H2,1-3H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate?
ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate has a molecular weight of 615.02 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate is sourced from PubChem (CID 76797919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).