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

C32H32N2O6 — CID 139261493

IUPAC(4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C32H32N2O6/c1-7-33-23-11-9-17(29(37)38)13-21(23)31(3,4)25(33)15-19-27(35)20(28(19)36)16-26-32(5,6)22-14-18(30(39)40)10-12-24(22)34(26)8-2/h9-16H,7-8H2,1-6H3,(H2-,35,36,37,38,39,40)
InChIKeyIXVNDCIXHBWGQW-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.30
Rot. Bonds6

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

(4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 139261493) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is (4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID139261493
Molecular FormulaC32H32N2O6
Molecular Weight540.62 g/mol
Exact Mass540.23
IUPAC Name(4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C32H32N2O6/c1-7-33-23-11-9-17(29(37)38)13-21(23)31(3,4)25(33)15-19-27(35)20(28(19)36)16-26-32(5,6)22-14-18(30(39)40)10-12-24(22)34(26)8-2/h9-16H,7-8H2,1-6H3,(H2-,35,36,37,38,39,40)
InChIKeyIXVNDCIXHBWGQW-UHFFFAOYSA-N
XLogP4.30
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 139261493) is (4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-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(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of (4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is IXVNDCIXHBWGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-7-33-23-11-9-17(29(37)38)13-21(23)31(3,4)25(33)15-19-27(35)20(28(19)36)16-26-32(5,6)22-14-18(30(39)40)10-12-24(22)34(26)8-2/h9-16H,7-8H2,1-6H3,(H2-,35,36,37,38,39,40).
What are the key properties of (4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 540.62 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).