4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole

C68H77F6N9O6S3 — CID 161266092

IUPAC4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole
SMILESCCN1CCN(c2cccc3c2c(C(F)F)cn3S(=O)(=O)c2cccc(C)c2)CC1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCN(C(C)C)CC4)cccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCN(C5CC5)CC4)cccc32)c1
InChIInChI=1S/C23H25F2N3O2S.C23H27F2N3O2S.C22H25F2N3O2S/c1-16-4-2-5-18(14-16)31(29,30)28-15-19(23(24)25)22-20(6-3-7-21(22)28)27-12-10-26(11-13-27)17-8-9-17;1-16(2)26-10-12-27(13-11-26)20-8-5-9-21-22(20)19(23(24)25)15-28(21)31(29,30)18-7-4-6-17(3)14-18;1-3-25-10-12-26(13-11-25)19-8-5-9-20-21(19)18(22(23)24)15-27(20)30(28,29)17-7-4-6-16(2)14-17/h2-7,14-15,17,23H,8-13H2,1H3;4-9,14-16,23H,10-13H2,1-3H3;4-9,14-15,22H,3,10-13H2,1-2H3
InChIKeyVDEYIEQIXVETEN-UHFFFAOYSA-N
MW1326.61 g/mol
LogP13.33
Rot. Bonds15

About 4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole

4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole (PubChem CID 161266092) has the molecular formula C68H77F6N9O6S3 and a molecular weight of 1326.61 g/mol. Its IUPAC name is 4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole.

Molecular Properties

Compound Name4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole
PubChem CID161266092
Molecular FormulaC68H77F6N9O6S3
Molecular Weight1326.61 g/mol
Exact Mass1325.51
IUPAC Name4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole
SMILESCCN1CCN(c2cccc3c2c(C(F)F)cn3S(=O)(=O)c2cccc(C)c2)CC1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCN(C(C)C)CC4)cccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCN(C5CC5)CC4)cccc32)c1
InChIInChI=1S/C23H25F2N3O2S.C23H27F2N3O2S.C22H25F2N3O2S/c1-16-4-2-5-18(14-16)31(29,30)28-15-19(23(24)25)22-20(6-3-7-21(22)28)27-12-10-26(11-13-27)17-8-9-17;1-16(2)26-10-12-27(13-11-26)20-8-5-9-21-22(20)19(23(24)25)15-28(21)31(29,30)18-7-4-6-17(3)14-18;1-3-25-10-12-26(13-11-25)19-8-5-9-20-21(19)18(22(23)24)15-27(20)30(28,29)17-7-4-6-16(2)14-17/h2-7,14-15,17,23H,8-13H2,1H3;4-9,14-16,23H,10-13H2,1-3H3;4-9,14-15,22H,3,10-13H2,1-2H3
InChIKeyVDEYIEQIXVETEN-UHFFFAOYSA-N
XLogP13.33
TPSA136.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001326.61
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole?
The IUPAC name of 4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole (CID 161266092) is 4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole.
What is the SMILES notation for 4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole?
The canonical SMILES for 4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole is CCN1CCN(c2cccc3c2c(C(F)F)cn3S(=O)(=O)c2cccc(C)c2)CC1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCN(C(C)C)CC4)cccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCN(C5CC5)CC4)cccc32)c1.
What is the InChIKey of 4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole?
The InChIKey is VDEYIEQIXVETEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2S.C23H27F2N3O2S.C22H25F2N3O2S/c1-16-4-2-5-18(14-16)31(29,30)28-15-19(23(24)25)22-20(6-3-7-21(22)28)27-12-10-26(11-13-27)17-8-9-17;1-16(2)26-10-12-27(13-11-26)20-8-5-9-21-22(20)19(23(24)25)15-28(21)31(29,30)18-7-4-6-17(3)14-18;1-3-25-10-12-26(13-11-25)19-8-5-9-20-21(19)18(22(23)24)15-27(20)30(28,29)17-7-4-6-16(2)14-17/h2-7,14-15,17,23H,8-13H2,1H3;4-9,14-16,23H,10-13H2,1-3H3;4-9,14-15,22H,3,10-13H2,1-2H3.
What are the key properties of 4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole?
4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole has a molecular weight of 1326.61 g/mol, XLogP of 13.33, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole is sourced from PubChem (CID 161266092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).