1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole

C19H16ClFN2O2S — CID 56670120

IUPAC1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole
SMILESCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(F)cc23)C1
InChIInChI=1S/C19H16ClFN2O2S/c1-22-10-17(18(20)12-22)16-11-23(19-8-7-13(21)9-15(16)19)26(24,25)14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3
InChIKeyPLWYGOBBNUQDGG-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.91
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole

1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole (PubChem CID 56670120) has the molecular formula C19H16ClFN2O2S and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole
PubChem CID56670120
Molecular FormulaC19H16ClFN2O2S
Molecular Weight390.87 g/mol
Exact Mass390.06
IUPAC Name1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole
SMILESCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(F)cc23)C1
InChIInChI=1S/C19H16ClFN2O2S/c1-22-10-17(18(20)12-22)16-11-23(19-8-7-13(21)9-15(16)19)26(24,25)14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3
InChIKeyPLWYGOBBNUQDGG-UHFFFAOYSA-N
XLogP3.91
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole?
The IUPAC name of 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole (CID 56670120) is 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole is CN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(F)cc23)C1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole?
The InChIKey is PLWYGOBBNUQDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2S/c1-22-10-17(18(20)12-22)16-11-23(19-8-7-13(21)9-15(16)19)26(24,25)14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole?
1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole has a molecular weight of 390.87 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole is sourced from PubChem (CID 56670120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).