3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole

C24H21Cl2NO3S — CID 141051325

IUPAC3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole
SMILESCC1(S(=O)(=O)c2[nH]c3ccccc3c2CC2(c3ccc(Cl)cc3Cl)CO2)C=CC=CC1
InChIInChI=1S/C24H21Cl2NO3S/c1-23(11-5-2-6-12-23)31(28,29)22-18(17-7-3-4-8-21(17)27-22)14-24(15-30-24)19-10-9-16(25)13-20(19)26/h2-11,13,27H,12,14-15H2,1H3
InChIKeyCOFGOYVURPUEIW-UHFFFAOYSA-N
MW474.41 g/mol
LogP5.99
Rot. Bonds5

About 3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole

3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole (PubChem CID 141051325) has the molecular formula C24H21Cl2NO3S and a molecular weight of 474.41 g/mol. Its IUPAC name is 3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole.

Molecular Properties

Compound Name3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole
PubChem CID141051325
Molecular FormulaC24H21Cl2NO3S
Molecular Weight474.41 g/mol
Exact Mass473.06
IUPAC Name3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole
SMILESCC1(S(=O)(=O)c2[nH]c3ccccc3c2CC2(c3ccc(Cl)cc3Cl)CO2)C=CC=CC1
InChIInChI=1S/C24H21Cl2NO3S/c1-23(11-5-2-6-12-23)31(28,29)22-18(17-7-3-4-8-21(17)27-22)14-24(15-30-24)19-10-9-16(25)13-20(19)26/h2-11,13,27H,12,14-15H2,1H3
InChIKeyCOFGOYVURPUEIW-UHFFFAOYSA-N
XLogP5.99
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole?
The IUPAC name of 3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole (CID 141051325) is 3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole.
What is the SMILES notation for 3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole?
The canonical SMILES for 3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole is CC1(S(=O)(=O)c2[nH]c3ccccc3c2CC2(c3ccc(Cl)cc3Cl)CO2)C=CC=CC1.
What is the InChIKey of 3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole?
The InChIKey is COFGOYVURPUEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO3S/c1-23(11-5-2-6-12-23)31(28,29)22-18(17-7-3-4-8-21(17)27-22)14-24(15-30-24)19-10-9-16(25)13-20(19)26/h2-11,13,27H,12,14-15H2,1H3.
What are the key properties of 3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole?
3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole has a molecular weight of 474.41 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-2-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-1H-indole is sourced from PubChem (CID 141051325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).