3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane

C29H42F3N3O2S — CID 144864072

IUPAC3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane
SMILESCC.CC.COc1ccc(S(=O)n2cc(C(F)F)c3ccc(F)cc32)cc1N1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C25H30F3N3O2S.2C2H6/c1-25(2,3)16-29-9-11-30(12-10-29)22-14-18(6-8-23(22)33-4)34(32)31-15-20(24(27)28)19-7-5-17(26)13-21(19)31;2*1-2/h5-8,13-15,24H,9-12,16H2,1-4H3;2*1-2H3
InChIKeyVLUHQPJIGIXSJT-UHFFFAOYSA-N
MW553.74 g/mol
LogP7.52
Rot. Bonds6

About 3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane

3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane (PubChem CID 144864072) has the molecular formula C29H42F3N3O2S and a molecular weight of 553.74 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane
PubChem CID144864072
Molecular FormulaC29H42F3N3O2S
Molecular Weight553.74 g/mol
Exact Mass553.29
IUPAC Name3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane
SMILESCC.CC.COc1ccc(S(=O)n2cc(C(F)F)c3ccc(F)cc32)cc1N1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C25H30F3N3O2S.2C2H6/c1-25(2,3)16-29-9-11-30(12-10-29)22-14-18(6-8-23(22)33-4)34(32)31-15-20(24(27)28)19-7-5-17(26)13-21(19)31;2*1-2/h5-8,13-15,24H,9-12,16H2,1-4H3;2*1-2H3
InChIKeyVLUHQPJIGIXSJT-UHFFFAOYSA-N
XLogP7.52
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane
CID 144864074
2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 122506154
3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile
CID 69080468
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile
CID 155371435
3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole
CID 122520138
3-(difluoromethyl)-6-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindazole
CID 122520147
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 11440314
3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonyl-6-methylindole
CID 122520140
2-[[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]amino]pyrimidine-4-carboxamide
CID 19795935
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
4-(5-fluoro-2-methoxyphenyl)-N-propylpiperazin-1-amine
CID 22371052

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane?
The IUPAC name of 3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane (CID 144864072) is 3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane.
What is the SMILES notation for 3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane?
The canonical SMILES for 3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane is CC.CC.COc1ccc(S(=O)n2cc(C(F)F)c3ccc(F)cc32)cc1N1CCN(CC(C)(C)C)CC1.
What is the InChIKey of 3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane?
The InChIKey is VLUHQPJIGIXSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2S.2C2H6/c1-25(2,3)16-29-9-11-30(12-10-29)22-14-18(6-8-23(22)33-4)34(32)31-15-20(24(27)28)19-7-5-17(26)13-21(19)31;2*1-2/h5-8,13-15,24H,9-12,16H2,1-4H3;2*1-2H3.
What are the key properties of 3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane?
3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane has a molecular weight of 553.74 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane is sourced from PubChem (CID 144864072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).