3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione

C25H20F3N5O2 — CID 70205687

IUPAC3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)16-6-8-17(9-7-16)30-22-21(23(34)31-24(22)35)19-14-33(20-5-2-1-4-18(19)20)12-3-11-32-13-10-29-15-32/h1-2,4-10,13-15H,3,11-12H2,(H2,30,31,34,35)
InChIKeyNYMNQGPREGYGMA-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.43
Rot. Bonds7

About 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione

3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione (PubChem CID 70205687) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione
PubChem CID70205687
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)16-6-8-17(9-7-16)30-22-21(23(34)31-24(22)35)19-14-33(20-5-2-1-4-18(19)20)12-3-11-32-13-10-29-15-32/h1-2,4-10,13-15H,3,11-12H2,(H2,30,31,34,35)
InChIKeyNYMNQGPREGYGMA-UHFFFAOYSA-N
XLogP4.43
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 70204959
3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-naphthalen-1-ylpyrrole-2,5-dione
CID 155534982
3-[5-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
CID 155523310
3-[1-(3-aminopropyl)-5-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410266
3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953
3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione
CID 22410399
3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 18780279
3-[1-[3-(methylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780255
4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 19078351
3-[1-(4-aminobutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327933
3-[1-(4-hydroxybutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327930
3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727280

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione (CID 70205687) is 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The InChIKey is NYMNQGPREGYGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c26-25(27,28)16-6-8-17(9-7-16)30-22-21(23(34)31-24(22)35)19-14-33(20-5-2-1-4-18(19)20)12-3-11-32-13-10-29-15-32/h1-2,4-10,13-15H,3,11-12H2,(H2,30,31,34,35).
What are the key properties of 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione?
3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione has a molecular weight of 479.46 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 70205687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).