3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one

C21H16F3N3O2 — CID 172554047

IUPAC3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2c(C(F)(F)F)cccc2C1(c1ccc(O)cc1)c1cn2c(n1)CCC2
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)15-4-1-3-14-18(15)26-19(29)20(14,12-6-8-13(28)9-7-12)16-11-27-10-2-5-17(27)25-16/h1,3-4,6-9,11,28H,2,5,10H2,(H,26,29)
InChIKeyFLUWHBKGHJKCBQ-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.84
Rot. Bonds2

About 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one

3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one (PubChem CID 172554047) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
PubChem CID172554047
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2c(C(F)(F)F)cccc2C1(c1ccc(O)cc1)c1cn2c(n1)CCC2
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)15-4-1-3-14-18(15)26-19(29)20(14,12-6-8-13(28)9-7-12)16-11-27-10-2-5-17(27)25-16/h1,3-4,6-9,11,28H,2,5,10H2,(H,26,29)
InChIKeyFLUWHBKGHJKCBQ-UHFFFAOYSA-N
XLogP3.84
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxyphenyl)-3-piperidin-4-yl-7-(trifluoromethyl)-1H-indol-2-one
CID 178162006
3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 172554055
3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one
CID 178161957
(3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one
CID 166727499
3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 178161960
7'-(trifluoromethyl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2221771
3-(4-aminophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one
CID 178161939
[4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate
CID 178162018
N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide
CID 164610492
3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-(trifluoromethyl)-1H-indol-2-one
CID 169099340
3-(3,4-difluorophenyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one
CID 25061074
1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)cyclopentan-1-amine
CID 96624480

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one (CID 172554047) is 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2c(C(F)(F)F)cccc2C1(c1ccc(O)cc1)c1cn2c(n1)CCC2.
What is the InChIKey of 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is FLUWHBKGHJKCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)15-4-1-3-14-18(15)26-19(29)20(14,12-6-8-13(28)9-7-12)16-11-27-10-2-5-17(27)25-16/h1,3-4,6-9,11,28H,2,5,10H2,(H,26,29).
What are the key properties of 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one?
3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 399.37 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 172554047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).