3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole

C21H21ClN2O3S — CID 91016568

IUPAC3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole
SMILESCOc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21ClN2O3S/c1-14-4-7-16(8-5-14)28(25,26)24-12-18(19-11-23(2)13-20(19)22)17-10-15(27-3)6-9-21(17)24/h4-10,12H,11,13H2,1-3H3
InChIKeyKTSVWFGWUPQKFZ-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.09
Rot. Bonds4

About 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole

3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole (PubChem CID 91016568) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole
PubChem CID91016568
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole
SMILESCOc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21ClN2O3S/c1-14-4-7-16(8-5-14)28(25,26)24-12-18(19-11-23(2)13-20(19)22)17-10-15(27-3)6-9-21(17)24/h4-10,12H,11,13H2,1-3H3
InChIKeyKTSVWFGWUPQKFZ-UHFFFAOYSA-N
XLogP4.09
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 11339335
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonylindole
CID 11372738
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749
tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane
CID 59364221
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
CID 102196401
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
5-methoxy-1-(4-methylphenyl)sulfonyl-2H-indazol-3-one
CID 110169571
3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 69192857
N-[(2S)-2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
CID 125463928
5-ethoxy-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 143660405

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole (CID 91016568) is 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole is COc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole?
The InChIKey is KTSVWFGWUPQKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-14-4-7-16(8-5-14)28(25,26)24-12-18(19-11-23(2)13-20(19)22)17-10-15(27-3)6-9-21(17)24/h4-10,12H,11,13H2,1-3H3.
What are the key properties of 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole?
3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole has a molecular weight of 416.93 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 91016568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).