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

C36H40N2O4 — CID 139261551

IUPAC(4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN1/C(=C/C2=C([O-])/C(=C\c3ccc4ccccc4[n+]3CC)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C36H40N2O4/c1-5-7-8-9-10-13-20-38-31-19-17-25(35(41)42)21-29(31)36(3,4)32(38)23-28-33(39)27(34(28)40)22-26-18-16-24-14-11-12-15-30(24)37(26)6-2/h11-12,14-19,21-23H,5-10,13,20H2,1-4H3,(H-,39,40,41,42)
InChIKeyFRWLDJXDNFNXQU-UHFFFAOYSA-N
MW564.73 g/mol
LogP6.47
Rot. Bonds11

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

(4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 139261551) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
PubChem CID139261551
Molecular FormulaC36H40N2O4
Molecular Weight564.73 g/mol
Exact Mass564.30
IUPAC Name(4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN1/C(=C/C2=C([O-])/C(=C\c3ccc4ccccc4[n+]3CC)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C36H40N2O4/c1-5-7-8-9-10-13-20-38-31-19-17-25(35(41)42)21-29(31)36(3,4)32(38)23-28-33(39)27(34(28)40)22-26-18-16-24-14-11-12-15-30(24)37(26)6-2/h11-12,14-19,21-23H,5-10,13,20H2,1-4H3,(H-,39,40,41,42)
InChIKeyFRWLDJXDNFNXQU-UHFFFAOYSA-N
XLogP6.47
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
1,2,3-Trimethyl-1H-indole-5-carboxylic acid
CID 609042
2-(Dimethylamino)ethyl 2,3-dimethyl-1-benzylindole-5-carboxylate, butanedioic acid
CID 16187245
1'-[(6-Methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid
CID 76310612
3-Cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-5-carboxylic acid
CID 6480907
3-(9-ethyl-9H-carbazol-3-yl)benzo[f]quinoline-1-carboxylic acid
CID 1809082
9-isobutyl-9H-carbazole-3-carboxylic acid
CID 2195915
1-[[3-Carboxy-5-(1,1-dimethylethyl)phenyl]methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 10194465
1-cyclohexyl-3-methyl-2-phenyl-1H-indole-5-carboxylic acid
CID 21874515
Methyl 9-[3-[3-(dimethylcarbamoyl)-1-piperidyl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397329
1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)indole-5-carboxylic acid
CID 71584530
9-Methyl-9H-carbazole-3-carboxylic acid
CID 614493

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (CID 139261551) is (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is CCCCCCCCN1/C(=C/C2=C([O-])/C(=C\c3ccc4ccccc4[n+]3CC)C2=O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is FRWLDJXDNFNXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O4/c1-5-7-8-9-10-13-20-38-31-19-17-25(35(41)42)21-29(31)36(3,4)32(38)23-28-33(39)27(34(28)40)22-26-18-16-24-14-11-12-15-30(24)37(26)6-2/h11-12,14-19,21-23H,5-10,13,20H2,1-4H3,(H-,39,40,41,42).
What are the key properties of (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
(4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 564.73 g/mol, XLogP of 6.47, 11 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-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).