(4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

C25H21FN2O2 — CID 72652304

IUPAC(4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
SMILESCn1cc(C2=C([O-])/C(=C\C3=[N+](C)c4ccccc4C3(C)C)C2=O)c2cc(F)ccc21
InChIInChI=1S/C25H21FN2O2/c1-25(2)18-7-5-6-8-20(18)28(4)21(25)12-16-23(29)22(24(16)30)17-13-27(3)19-10-9-14(26)11-15(17)19/h5-13H,1-4H3
InChIKeyZUJGPXHEGUMATJ-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.60
Rot. Bonds2

About (4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

(4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate (PubChem CID 72652304) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is (4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
PubChem CID72652304
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name(4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
SMILESCn1cc(C2=C([O-])/C(=C\C3=[N+](C)c4ccccc4C3(C)C)C2=O)c2cc(F)ccc21
InChIInChI=1S/C25H21FN2O2/c1-25(2)18-7-5-6-8-20(18)28(4)21(25)12-16-23(29)22(24(16)30)17-13-27(3)19-10-9-14(26)11-15(17)19/h5-13H,1-4H3
InChIKeyZUJGPXHEGUMATJ-UHFFFAOYSA-N
XLogP3.60
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
The IUPAC name of (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) is (4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.
What is the SMILES notation for (4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
The canonical SMILES for (4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is Cn1cc(C2=C([O-])/C(=C\C3=[N+](C)c4ccccc4C3(C)C)C2=O)c2cc(F)ccc21.
What is the InChIKey of (4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
The InChIKey is ZUJGPXHEGUMATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-25(2)18-7-5-6-8-20(18)28(4)21(25)12-16-23(29)22(24(16)30)17-13-27(3)19-10-9-14(26)11-15(17)19/h5-13H,1-4H3.
What are the key properties of (4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
(4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate has a molecular weight of 400.45 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is sourced from PubChem (CID 72652304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).