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

C34H36N2O4 — CID 139261503

IUPAC(4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCN1/C(=C/C2=C([O-])/C(=C\c3cc[n+](CCCC)c4ccccc34)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C34H36N2O4/c1-5-7-16-35-18-15-22(24-11-9-10-12-28(24)35)19-25-31(37)26(32(25)38)21-30-34(3,4)27-20-23(33(39)40)13-14-29(27)36(30)17-8-6-2/h9-15,18-21H,5-8,16-17H2,1-4H3,(H-,37,38,39,40)
InChIKeyDVEXQZSBCURUEE-UHFFFAOYSA-N
MW536.67 g/mol
LogP5.69
Rot. Bonds9

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

(4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 139261503) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate
PubChem CID139261503
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Name(4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCN1/C(=C/C2=C([O-])/C(=C\c3cc[n+](CCCC)c4ccccc34)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C34H36N2O4/c1-5-7-16-35-18-15-22(24-11-9-10-12-28(24)35)19-25-31(37)26(32(25)38)21-30-34(3,4)27-20-23(33(39)40)13-14-29(27)36(30)17-8-6-2/h9-15,18-21H,5-8,16-17H2,1-4H3,(H-,37,38,39,40)
InChIKeyDVEXQZSBCURUEE-UHFFFAOYSA-N
XLogP5.69
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.69
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'}

Analyze (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

Carmoxirole
CID 57364
Aleplasinin
CID 10224267
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
6-Quinolinecarboxylic acid
CID 82571
1'-[(3-Methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid
CID 57388001
4-[8-[(4-Cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
CID 145981627
3-Cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-5-carboxylic acid
CID 6480907
9-isobutyl-9H-carbazole-3-carboxylic acid
CID 2195915
4-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9822631
4-[7,7,10,10-Tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10097116
4-[5,5,7,7,10,10-hexamethyl-1-(pyridin-3-ylmethyl)-8,9-dihydro-4H-naphtho[2,3-g]indol-3-yl]benzoic acid
CID 10459281
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11280358

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate (CID 139261503) is (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate is CCCCN1/C(=C/C2=C([O-])/C(=C\c3cc[n+](CCCC)c4ccccc34)C2=O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is DVEXQZSBCURUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-5-7-16-35-18-15-22(24-11-9-10-12-28(24)35)19-25-31(37)26(32(25)38)21-30-34(3,4)27-20-23(33(39)40)13-14-29(27)36(30)17-8-6-2/h9-15,18-21H,5-8,16-17H2,1-4H3,(H-,37,38,39,40).
What are the key properties of (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
(4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 536.67 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).