1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole

C28H27F3N4O2S — CID 158424564

IUPAC1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole
SMILESCn1cc(S(=O)(=O)c2ccccc2C(F)(F)F)c2cccc(N3CCNCC3)c21.c1ccc2[nH]ccc2c1
InChIInChI=1S/C20H20F3N3O2S.C8H7N/c1-25-13-18(29(27,28)17-8-3-2-6-15(17)20(21,22)23)14-5-4-7-16(19(14)25)26-11-9-24-10-12-26;1-2-4-8-7(3-1)5-6-9-8/h2-8,13,24H,9-12H2,1H3;1-6,9H
InChIKeyHAWVYUOVXDCNBI-UHFFFAOYSA-N
MW540.61 g/mol
LogP5.61
Rot. Bonds3

About 1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole

1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole (PubChem CID 158424564) has the molecular formula C28H27F3N4O2S and a molecular weight of 540.61 g/mol. Its IUPAC name is 1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole.

Molecular Properties

Compound Name1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole
PubChem CID158424564
Molecular FormulaC28H27F3N4O2S
Molecular Weight540.61 g/mol
Exact Mass540.18
IUPAC Name1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole
SMILESCn1cc(S(=O)(=O)c2ccccc2C(F)(F)F)c2cccc(N3CCNCC3)c21.c1ccc2[nH]ccc2c1
InChIInChI=1S/C20H20F3N3O2S.C8H7N/c1-25-13-18(29(27,28)17-8-3-2-6-15(17)20(21,22)23)14-5-4-7-16(19(14)25)26-11-9-24-10-12-26;1-2-4-8-7(3-1)5-6-9-8/h2-8,13,24H,9-12H2,1H3;1-6,9H
InChIKeyHAWVYUOVXDCNBI-UHFFFAOYSA-N
XLogP5.61
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole?
The IUPAC name of 1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole (CID 158424564) is 1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole.
What is the SMILES notation for 1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole?
The canonical SMILES for 1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole is Cn1cc(S(=O)(=O)c2ccccc2C(F)(F)F)c2cccc(N3CCNCC3)c21.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole?
The InChIKey is HAWVYUOVXDCNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S.C8H7N/c1-25-13-18(29(27,28)17-8-3-2-6-15(17)20(21,22)23)14-5-4-7-16(19(14)25)26-11-9-24-10-12-26;1-2-4-8-7(3-1)5-6-9-8/h2-8,13,24H,9-12H2,1H3;1-6,9H.
What are the key properties of 1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole?
1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole has a molecular weight of 540.61 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole is sourced from PubChem (CID 158424564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).