2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

C32H25F3N2O2 — CID 72652322

IUPAC2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
SMILESCc1cc(-n2cc(C3=C([O-])C(=CC4=[N+](C)c5ccccc5C4(C)C)C3=O)c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C32H25F3N2O2/c1-18-13-19(32(33,34)35)15-20(14-18)37-17-23(21-9-5-7-11-25(21)37)28-29(38)22(30(28)39)16-27-31(2,3)24-10-6-8-12-26(24)36(27)4/h5-17H,1-4H3
InChIKeyWGHKNXMBWMNKJZ-UHFFFAOYSA-N
MW526.56 g/mol
LogP6.24
Rot. Bonds3

About 2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate (PubChem CID 72652322) has the molecular formula C32H25F3N2O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.

Molecular Properties

Compound Name2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
PubChem CID72652322
Molecular FormulaC32H25F3N2O2
Molecular Weight526.56 g/mol
Exact Mass526.19
IUPAC Name2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
SMILESCc1cc(-n2cc(C3=C([O-])C(=CC4=[N+](C)c5ccccc5C4(C)C)C3=O)c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C32H25F3N2O2/c1-18-13-19(32(33,34)35)15-20(14-18)37-17-23(21-9-5-7-11-25(21)37)28-29(38)22(30(28)39)16-27-31(2,3)24-10-6-8-12-26(24)36(27)4/h5-17H,1-4H3
InChIKeyWGHKNXMBWMNKJZ-UHFFFAOYSA-N
XLogP6.24
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,5-Dihydroxy-3-[1-methyl-2-(2-methylbut-3-en-2-yl)indol-3-yl]-6-[1-methyl-7-(3-methylbut-2-enyl)indol-3-yl]cyclohexa-2,5-diene-1,4-dione
CID 44271978
(E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one
CID 162400829
1-[1-Methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone
CID 67473785
2-Ethyl-2-[5-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]butanamide
CID 67802136
1-[1-(3,5-Dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone
CID 69355757
(4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 72652304
(4Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methylpropyl)indol-1-ium-3-ylidene]-3-hydroxy-2-[2-(2-methylpropyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]cyclobut-2-en-1-one
CID 89623960
(4Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-3-hydroxy-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]cyclobut-2-en-1-one
CID 89624127
(4Z)-3-hydroxy-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobut-2-en-1-one
CID 89624128
(4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[3-methyl-2-methylidene-3-[2-methyl-5-(trifluoromethyl)phenyl]butylidene]cyclobut-2-en-1-one
CID 89627034
(4E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-3-hydroxy-4-[2-methyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]cyclobut-2-en-1-one
CID 89682870
(4E)-3-hydroxy-4-[1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobut-2-en-1-one
CID 89682890

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
The IUPAC name of 2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate (CID 72652322) is 2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.
What is the SMILES notation for 2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
The canonical SMILES for 2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is Cc1cc(-n2cc(C3=C([O-])C(=CC4=[N+](C)c5ccccc5C4(C)C)C3=O)c3ccccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
The InChIKey is WGHKNXMBWMNKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N2O2/c1-18-13-19(32(33,34)35)15-20(14-18)37-17-23(21-9-5-7-11-25(21)37)28-29(38)22(30(28)39)16-27-31(2,3)24-10-6-8-12-26(24)36(27)4/h5-17H,1-4H3.
What are the key properties of 2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate has a molecular weight of 526.56 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is sourced from PubChem (CID 72652322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).