1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole

C21H21ClN2O3S — CID 56666541

IUPAC1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
SMILESCCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc23)C1
InChIInChI=1S/C21H21ClN2O3S/c1-3-23-12-19(20(22)14-23)18-13-24(21-10-9-15(27-2)11-17(18)21)28(25,26)16-7-5-4-6-8-16/h4-11,13H,3,12,14H2,1-2H3
InChIKeySVSJAMIHMSBTQM-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.17
Rot. Bonds5

About 1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole

1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole (PubChem CID 56666541) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
PubChem CID56666541
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
SMILESCCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc23)C1
InChIInChI=1S/C21H21ClN2O3S/c1-3-23-12-19(20(22)14-23)18-13-24(21-10-9-15(27-2)11-17(18)21)28(25,26)16-7-5-4-6-8-16/h4-11,13H,3,12,14H2,1-2H3
InChIKeySVSJAMIHMSBTQM-UHFFFAOYSA-N
XLogP4.17
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole?
The IUPAC name of 1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole (CID 56666541) is 1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole is CCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc23)C1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole?
The InChIKey is SVSJAMIHMSBTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-3-23-12-19(20(22)14-23)18-13-24(21-10-9-15(27-2)11-17(18)21)28(25,26)16-7-5-4-6-8-16/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole?
1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole has a molecular weight of 416.93 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole is sourced from PubChem (CID 56666541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).