3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole

C20H17Cl2FN2O2S — CID 56659802

IUPAC3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole
SMILESCCN1CC(Cl)=C(c2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccc(F)cc23)C1
InChIInChI=1S/C20H17Cl2FN2O2S/c1-2-24-10-18(19(22)12-24)17-11-25(20-7-6-14(23)9-16(17)20)28(26,27)15-5-3-4-13(21)8-15/h3-9,11H,2,10,12H2,1H3
InChIKeyFZOAPXFMRHTPOV-UHFFFAOYSA-N
MW439.34 g/mol
LogP4.96
Rot. Bonds4

About 3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole

3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole (PubChem CID 56659802) has the molecular formula C20H17Cl2FN2O2S and a molecular weight of 439.34 g/mol. Its IUPAC name is 3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole.

Molecular Properties

Compound Name3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole
PubChem CID56659802
Molecular FormulaC20H17Cl2FN2O2S
Molecular Weight439.34 g/mol
Exact Mass438.04
IUPAC Name3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole
SMILESCCN1CC(Cl)=C(c2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccc(F)cc23)C1
InChIInChI=1S/C20H17Cl2FN2O2S/c1-2-24-10-18(19(22)12-24)17-11-25(20-7-6-14(23)9-16(17)20)28(26,27)15-5-3-4-13(21)8-15/h3-9,11H,2,10,12H2,1H3
InChIKeyFZOAPXFMRHTPOV-UHFFFAOYSA-N
XLogP4.96
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole?
The IUPAC name of 3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole (CID 56659802) is 3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole.
What is the SMILES notation for 3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole?
The canonical SMILES for 3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole is CCN1CC(Cl)=C(c2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccc(F)cc23)C1.
What is the InChIKey of 3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole?
The InChIKey is FZOAPXFMRHTPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O2S/c1-2-24-10-18(19(22)12-24)17-11-25(20-7-6-14(23)9-16(17)20)28(26,27)15-5-3-4-13(21)8-15/h3-9,11H,2,10,12H2,1H3.
What are the key properties of 3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole?
3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole has a molecular weight of 439.34 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-1-(3-chlorophenyl)sulfonyl-5-fluoroindole is sourced from PubChem (CID 56659802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).