3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane

C22H26F3N3O2S — CID 144864074

IUPAC3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane
SMILESCC.COc1ccc(S(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCNCC1
InChIInChI=1S/C20H20F3N3O2S.C2H6/c1-28-19-5-3-14(11-18(19)25-8-6-24-7-9-25)29(27)26-12-16(20(22)23)15-10-13(21)2-4-17(15)26;1-2/h2-5,10-12,20,24H,6-9H2,1H3;1-2H3
InChIKeyXZJMBRMMDDDXKY-UHFFFAOYSA-N
MW453.53 g/mol
LogP4.73
Rot. Bonds5

About 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane

3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane (PubChem CID 144864074) has the molecular formula C22H26F3N3O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane.

Molecular Properties

Compound Name3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane
PubChem CID144864074
Molecular FormulaC22H26F3N3O2S
Molecular Weight453.53 g/mol
Exact Mass453.17
IUPAC Name3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane
SMILESCC.COc1ccc(S(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCNCC1
InChIInChI=1S/C20H20F3N3O2S.C2H6/c1-28-19-5-3-14(11-18(19)25-8-6-24-7-9-25)29(27)26-12-16(20(22)23)15-10-13(21)2-4-17(15)26;1-2/h2-5,10-12,20,24H,6-9H2,1H3;1-2H3
InChIKeyXZJMBRMMDDDXKY-UHFFFAOYSA-N
XLogP4.73
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane
CID 144864072
1-(5-fluoro-2-methoxyphenyl)piperazine;hydrochloride
CID 71756588
5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole
CID 144864092
3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole
CID 144993583
2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 122506154
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171164703
1-[5-(fluoromethyl)-2-methoxyphenyl]piperazine
CID 140978412
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile
CID 155371435
1-(3-fluoro-2,4-dimethoxyphenyl)piperazine
CID 84800502
2-[6-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine
CID 141378699
1-(5-fluoro-2-methoxyphenyl)-N-methyl-1-piperazin-1-ylmethanamine
CID 116954788
5-fluoro-1-methyl-3-(1-piperazin-1-ylethyl)indole
CID 82279021

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane?
The IUPAC name of 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane (CID 144864074) is 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane.
What is the SMILES notation for 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane?
The canonical SMILES for 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane is CC.COc1ccc(S(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCNCC1.
What is the InChIKey of 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane?
The InChIKey is XZJMBRMMDDDXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S.C2H6/c1-28-19-5-3-14(11-18(19)25-8-6-24-7-9-25)29(27)26-12-16(20(22)23)15-10-13(21)2-4-17(15)26;1-2/h2-5,10-12,20,24H,6-9H2,1H3;1-2H3.
What are the key properties of 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane?
3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane has a molecular weight of 453.53 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane is sourced from PubChem (CID 144864074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).