1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole

C13H12F3N3O2S — CID 139003217

IUPAC1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole
SMILESCn1cnc(S(=O)(=O)N2CCc3c2cccc3C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O2S/c1-18-7-12(17-8-18)22(20,21)19-6-5-9-10(13(14,15)16)3-2-4-11(9)19/h2-4,7-8H,5-6H2,1H3
InChIKeyXEESJJCDDSVUJL-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.19
Rot. Bonds2

About 1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole

1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole (PubChem CID 139003217) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole
PubChem CID139003217
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole
SMILESCn1cnc(S(=O)(=O)N2CCc3c2cccc3C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O2S/c1-18-7-12(17-8-18)22(20,21)19-6-5-9-10(13(14,15)16)3-2-4-11(9)19/h2-4,7-8H,5-6H2,1H3
InChIKeyXEESJJCDDSVUJL-UHFFFAOYSA-N
XLogP2.19
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-6-amine
CID 62374780
2-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxy-3-(trifluoromethyl)pyridine
CID 122251194
2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 71971923
1-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]-4-(trifluoromethyl)-2,3-dihydroindole
CID 99822343
1-(2,3-dimethylphenyl)-4-(1-methylimidazol-4-yl)sulfonylpiperazine
CID 20958601
1-(1-methylimidazol-4-yl)sulfonylpiperazine
CID 20735186
1-(1-methylimidazol-4-yl)sulfonylpiperazine;hydrochloride
CID 66934082
4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404739
1-(1,2-dimethylimidazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-5-amine
CID 62061950
(3R,4S)-N-[3,4-bis(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407512
N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide
CID 70219772
4-chloro-1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole
CID 154737832

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole?
The IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole (CID 139003217) is 1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole?
The canonical SMILES for 1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole is Cn1cnc(S(=O)(=O)N2CCc3c2cccc3C(F)(F)F)c1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole?
The InChIKey is XEESJJCDDSVUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-18-7-12(17-8-18)22(20,21)19-6-5-9-10(13(14,15)16)3-2-4-11(9)19/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole?
1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole has a molecular weight of 331.32 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole is sourced from PubChem (CID 139003217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).