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

C21H21ClN2O3S — CID 56673634

IUPAC1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole
SMILESCCOc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21ClN2O3S/c1-3-27-15-9-10-21-17(11-15)18(19-12-23(2)14-20(19)22)13-24(21)28(25,26)16-7-5-4-6-8-16/h4-11,13H,3,12,14H2,1-2H3
InChIKeyNFMOEPRMLGPGLA-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.17
Rot. Bonds5

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

1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole (PubChem CID 56673634) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole
PubChem CID56673634
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole
SMILESCCOc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21ClN2O3S/c1-3-27-15-9-10-21-17(11-15)18(19-12-23(2)14-20(19)22)13-24(21)28(25,26)16-7-5-4-6-8-16/h4-11,13H,3,12,14H2,1-2H3
InChIKeyNFMOEPRMLGPGLA-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-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole?
The IUPAC name of 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole (CID 56673634) is 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole is CCOc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole?
The InChIKey is NFMOEPRMLGPGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-3-27-15-9-10-21-17(11-15)18(19-12-23(2)14-20(19)22)13-24(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-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole?
1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole 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-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole is sourced from PubChem (CID 56673634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).