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

C20H19ClN2O3S — CID 56670015

IUPAC3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-methoxyphenyl)sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C3=C(Cl)CN(C)C3)c3ccccc32)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-22-11-18(19(21)13-22)17-12-23(20-6-4-3-5-16(17)20)27(24,25)15-9-7-14(26-2)8-10-15/h3-10,12H,11,13H2,1-2H3
InChIKeyNAXNRJDXAGIWGO-UHFFFAOYSA-N
MW402.90 g/mol
LogP3.78
Rot. Bonds4

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

3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-methoxyphenyl)sulfonylindole (PubChem CID 56670015) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-methoxyphenyl)sulfonylindole.

Molecular Properties

Compound Name3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-methoxyphenyl)sulfonylindole
PubChem CID56670015
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-methoxyphenyl)sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C3=C(Cl)CN(C)C3)c3ccccc32)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-22-11-18(19(21)13-22)17-12-23(20-6-4-3-5-16(17)20)27(24,25)15-9-7-14(26-2)8-10-15/h3-10,12H,11,13H2,1-2H3
InChIKeyNAXNRJDXAGIWGO-UHFFFAOYSA-N
XLogP3.78
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 681823
5-methoxy-1-(phenylsulfonyl)-1H-indole
CID 6473679
MS-245
CID 6918542
1-(2-Bromophenyl)sulfonyl-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 11190845
N-pentyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]pentan-1-amine
CID 13938132
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56663077
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole
CID 56666540
1-(Benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56666541
1-(2-Bromophenyl)sulfonyl-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole
CID 56676836
1-(Benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56683432
5-Methoxy-3-(1-methylpyrrolidin-3-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56683496
6-fluoro-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173771

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-methoxyphenyl)sulfonylindole?
The IUPAC name of 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-methoxyphenyl)sulfonylindole (CID 56670015) is 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-methoxyphenyl)sulfonylindole.
What is the SMILES notation for 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-methoxyphenyl)sulfonylindole?
The canonical SMILES for 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-methoxyphenyl)sulfonylindole is COc1ccc(S(=O)(=O)n2cc(C3=C(Cl)CN(C)C3)c3ccccc32)cc1.
What is the InChIKey of 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-methoxyphenyl)sulfonylindole?
The InChIKey is NAXNRJDXAGIWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-22-11-18(19(21)13-22)17-12-23(20-6-4-3-5-16(17)20)27(24,25)15-9-7-14(26-2)8-10-15/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-methoxyphenyl)sulfonylindole?
3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-methoxyphenyl)sulfonylindole has a molecular weight of 402.90 g/mol, XLogP of 3.78, 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)-1-(4-methoxyphenyl)sulfonylindole is sourced from PubChem (CID 56670015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).