[2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C27H21F3N2O5S — CID 2411187

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C27H21F3N2O5S/c1-2-13-32(20-9-6-8-19(15-20)27(28,29)30)38(35,36)21-10-5-7-18(14-21)26(34)37-17-25(33)23-16-31-24-12-4-3-11-22(23)24/h2-12,14-16,31H,1,13,17H2
InChIKeyUVMPVUNJSNJWFR-UHFFFAOYSA-N
MW542.54 g/mol
LogP5.61
Rot. Bonds9

About [2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 2411187) has the molecular formula C27H21F3N2O5S and a molecular weight of 542.54 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID2411187
Molecular FormulaC27H21F3N2O5S
Molecular Weight542.54 g/mol
Exact Mass542.11
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C27H21F3N2O5S/c1-2-13-32(20-9-6-8-19(15-20)27(28,29)30)38(35,36)21-10-5-7-18(14-21)26(34)37-17-25(33)23-16-31-24-12-4-3-11-22(23)24/h2-12,14-16,31H,1,13,17H2
InChIKeyUVMPVUNJSNJWFR-UHFFFAOYSA-N
XLogP5.61
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 2411187) is [2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is UVMPVUNJSNJWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O5S/c1-2-13-32(20-9-6-8-19(15-20)27(28,29)30)38(35,36)21-10-5-7-18(14-21)26(34)37-17-25(33)23-16-31-24-12-4-3-11-22(23)24/h2-12,14-16,31H,1,13,17H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 542.54 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 2411187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).