1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole

C20H16F3N3O2S — CID 10693380

IUPAC1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole
SMILESCn1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c2ccccc21
InChIInChI=1S/C20H16F3N3O2S/c1-25-11-16(15-5-3-4-6-17(15)25)19-24-18(20(21,22)23)12-26(19)13-7-9-14(10-8-13)29(2,27)28/h3-12H,1-2H3
InChIKeyDSZLHPDAQPDTDC-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.45
Rot. Bonds3

About 1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole

1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole (PubChem CID 10693380) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole.

Molecular Properties

Compound Name1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole
PubChem CID10693380
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Name1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole
SMILESCn1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c2ccccc21
InChIInChI=1S/C20H16F3N3O2S/c1-25-11-16(15-5-3-4-6-17(15)25)19-24-18(20(21,22)23)12-26(19)13-7-9-14(10-8-13)29(2,27)28/h3-12H,1-2H3
InChIKeyDSZLHPDAQPDTDC-UHFFFAOYSA-N
XLogP4.45
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole?
The IUPAC name of 1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole (CID 10693380) is 1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole.
What is the SMILES notation for 1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole?
The canonical SMILES for 1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole is Cn1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole?
The InChIKey is DSZLHPDAQPDTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c1-25-11-16(15-5-3-4-6-17(15)25)19-24-18(20(21,22)23)12-26(19)13-7-9-14(10-8-13)29(2,27)28/h3-12H,1-2H3.
What are the key properties of 1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole?
1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole has a molecular weight of 419.43 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]indole is sourced from PubChem (CID 10693380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).