(4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate

C32H28N2O2 — CID 72652250

IUPAC(4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate
SMILESCCC1(C)C(/C=C2/C(=O)C(c3c(-c4ccccc4)n(C)c4ccccc34)=C2[O-])=[N+](C)c2ccccc21
InChIInChI=1S/C32H28N2O2/c1-5-32(2)23-16-10-12-18-25(23)33(3)26(32)19-22-30(35)28(31(22)36)27-21-15-9-11-17-24(21)34(4)29(27)20-13-7-6-8-14-20/h6-19H,5H2,1-4H3
InChIKeyFBHBMTRAZWYHLE-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.52
Rot. Bonds4

About (4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate

(4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate (PubChem CID 72652250) has the molecular formula C32H28N2O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate
PubChem CID72652250
Molecular FormulaC32H28N2O2
Molecular Weight472.59 g/mol
Exact Mass472.22
IUPAC Name(4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate
SMILESCCC1(C)C(/C=C2/C(=O)C(c3c(-c4ccccc4)n(C)c4ccccc34)=C2[O-])=[N+](C)c2ccccc21
InChIInChI=1S/C32H28N2O2/c1-5-32(2)23-16-10-12-18-25(23)33(3)26(32)19-22-30(35)28(31(22)36)27-21-15-9-11-17-24(21)34(4)29(27)20-13-7-6-8-14-20/h6-19H,5H2,1-4H3
InChIKeyFBHBMTRAZWYHLE-UHFFFAOYSA-N
XLogP5.52
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.52
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

(4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate
CID 140609794
2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 72652282
(4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 72652318
(4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one
CID 136933508
4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 159548768
1-methyl-2,3-diphenylindole
CID 11426096
bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate
CID 74935186
3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
CID 72652288
(4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 58421179
5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium
CID 71066943
(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate
CID 140609810
1-methyl-2-(4-nitrophenyl)-3-phenylindole
CID 160683376

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate (CID 72652250) is (4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate is CCC1(C)C(/C=C2/C(=O)C(c3c(-c4ccccc4)n(C)c4ccccc34)=C2[O-])=[N+](C)c2ccccc21.
What is the InChIKey of (4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate?
The InChIKey is FBHBMTRAZWYHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O2/c1-5-32(2)23-16-10-12-18-25(23)33(3)26(32)19-22-30(35)28(31(22)36)27-21-15-9-11-17-24(21)34(4)29(27)20-13-7-6-8-14-20/h6-19H,5H2,1-4H3.
What are the key properties of (4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate?
(4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate has a molecular weight of 472.59 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 72652250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).