3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine)

C84H92F8N12O8S4 — CID 158155274

IUPAC3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine)
SMILESCc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCN(C)CC4)cccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCNCC4)cccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCNCC4)cccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCNCC4)cccc32)c1
InChIInChI=1S/4C21H23F2N3O2S/c1-15-5-3-6-16(13-15)29(27,28)26-14-17(21(22)23)20-18(7-4-8-19(20)26)25-11-9-24(2)10-12-25;3*1-14-4-2-5-16(12-14)29(27,28)26-13-17(21(22)23)20-18(6-3-7-19(20)26)25-15-8-10-24-11-9-15/h3-8,13-14,21H,9-12H2,1-2H3;3*2-7,12-13,15,21,24-25H,8-11H2,1H3
InChIKeyFVPIJQQJZYIOGV-UHFFFAOYSA-N
MW1677.99 g/mol
LogP16.74
Rot. Bonds19

About 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine)

3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine) (PubChem CID 158155274) has the molecular formula C84H92F8N12O8S4 and a molecular weight of 1677.99 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine).

Molecular Properties

Compound Name3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine)
PubChem CID158155274
Molecular FormulaC84H92F8N12O8S4
Molecular Weight1677.99 g/mol
Exact Mass1676.59
IUPAC Name3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine)
SMILESCc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCN(C)CC4)cccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCNCC4)cccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCNCC4)cccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCNCC4)cccc32)c1
InChIInChI=1S/4C21H23F2N3O2S/c1-15-5-3-6-16(13-15)29(27,28)26-14-17(21(22)23)20-18(7-4-8-19(20)26)25-11-9-24(2)10-12-25;3*1-14-4-2-5-16(12-14)29(27,28)26-13-17(21(22)23)20-18(6-3-7-19(20)26)25-15-8-10-24-11-9-15/h3-8,13-14,21H,9-12H2,1-2H3;3*2-7,12-13,15,21,24-25H,8-11H2,1H3
InChIKeyFVPIJQQJZYIOGV-UHFFFAOYSA-N
XLogP16.74
TPSA234.94 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001677.99
LogP ≤ 516.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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Related Compounds

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tetrakis(N-ethylpyridinium-4-yl)porphyrin tetratosylate
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Tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
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bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate)
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Ethane;1-[1-(3-fluorophenyl)sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine;1-[1-[3-(trifluoromethyl)phenyl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine
CID 143949709
6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone
CID 157312238
6-fluoro-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;4-(1H-indol-3-yl)-N-methylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone
CID 157598311
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3-(1-cyclopropylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;6-fluoro-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-indole;6-fluoro-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole;6-fluoro-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-indole
CID 158226193

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine)?
The IUPAC name of 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine) (CID 158155274) is 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine).
What is the SMILES notation for 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine)?
The canonical SMILES for 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine) is Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCN(C)CC4)cccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCNCC4)cccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCNCC4)cccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCNCC4)cccc32)c1.
What is the InChIKey of 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine)?
The InChIKey is FVPIJQQJZYIOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H23F2N3O2S/c1-15-5-3-6-16(13-15)29(27,28)26-14-17(21(22)23)20-18(7-4-8-19(20)26)25-11-9-24(2)10-12-25;3*1-14-4-2-5-16(12-14)29(27,28)26-13-17(21(22)23)20-18(6-3-7-19(20)26)25-15-8-10-24-11-9-15/h3-8,13-14,21H,9-12H2,1-2H3;3*2-7,12-13,15,21,24-25H,8-11H2,1H3.
What are the key properties of 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine)?
3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine) has a molecular weight of 1677.99 g/mol, XLogP of 16.74, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine) is sourced from PubChem (CID 158155274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).