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

C31H32N2O4 — CID 139261495

IUPAC(4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C31H32N2O4/c1-7-32-23-12-10-9-11-21(23)30(3,4)25(32)16-19-27(34)20(28(19)35)17-26-31(5,6)22-15-18(29(36)37)13-14-24(22)33(26)8-2/h9-17H,7-8H2,1-6H3,(H-,34,35,36,37)
InChIKeyQHTHEPORDBBSAH-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.61
Rot. Bonds5

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

(4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 139261495) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
PubChem CID139261495
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name(4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C31H32N2O4/c1-7-32-23-12-10-9-11-21(23)30(3,4)25(32)16-19-27(34)20(28(19)35)17-26-31(5,6)22-15-18(29(36)37)13-14-24(22)33(26)8-2/h9-17H,7-8H2,1-6H3,(H-,34,35,36,37)
InChIKeyQHTHEPORDBBSAH-UHFFFAOYSA-N
XLogP4.61
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (CID 139261495) is (4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is CCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of (4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is QHTHEPORDBBSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-7-32-23-12-10-9-11-21(23)30(3,4)25(32)16-19-27(34)20(28(19)35)17-26-31(5,6)22-15-18(29(36)37)13-14-24(22)33(26)8-2/h9-17H,7-8H2,1-6H3,(H-,34,35,36,37).
What are the key properties of (4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
(4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 496.61 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(E)-(5-carboxy-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).