(4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C30H30Br2N2O2 — CID 137174981

IUPAC(4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CC)c4ccc(Br)cc4C3(C)C)C2=O)C(C)(C)c2cc(Br)ccc21
InChIInChI=1S/C30H30Br2N2O2/c1-7-33-23-11-9-17(31)13-21(23)29(3,4)25(33)15-19-27(35)20(28(19)36)16-26-30(5,6)22-14-18(32)10-12-24(22)34(26)8-2/h9-16H,7-8H2,1-6H3
InChIKeyKXIIZTDIUZPBQC-UHFFFAOYSA-N
MW610.39 g/mol
LogP6.43
Rot. Bonds4

About (4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 137174981) has the molecular formula C30H30Br2N2O2 and a molecular weight of 610.39 g/mol. Its IUPAC name is (4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID137174981
Molecular FormulaC30H30Br2N2O2
Molecular Weight610.39 g/mol
Exact Mass608.07
IUPAC Name(4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CC)c4ccc(Br)cc4C3(C)C)C2=O)C(C)(C)c2cc(Br)ccc21
InChIInChI=1S/C30H30Br2N2O2/c1-7-33-23-11-9-17(31)13-21(23)29(3,4)25(33)15-19-27(35)20(28(19)36)16-26-30(5,6)22-14-18(32)10-12-24(22)34(26)8-2/h9-16H,7-8H2,1-6H3
InChIKeyKXIIZTDIUZPBQC-UHFFFAOYSA-N
XLogP6.43
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.39
LogP ≤ 56.43
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)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 137174981) is (4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CC)c4ccc(Br)cc4C3(C)C)C2=O)C(C)(C)c2cc(Br)ccc21.
What is the InChIKey of (4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is KXIIZTDIUZPBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Br2N2O2/c1-7-33-23-11-9-17(31)13-21(23)29(3,4)25(33)15-19-27(35)20(28(19)36)16-26-30(5,6)22-14-18(32)10-12-24(22)34(26)8-2/h9-16H,7-8H2,1-6H3.
What are the key properties of (4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 610.39 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 137174981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).