2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid

C37H45N2O4+ — CID 76666854

IUPAC2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
SMILESCCCCCCCC[N+]1=C(C=C2C(=O)C(C=C3N(CC)c4ccccc4C3(C)C)=C2O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C37H44N2O4/c1-7-9-10-11-12-15-20-39-30-19-18-24(35(42)43)21-28(30)37(5,6)32(39)23-26-33(40)25(34(26)41)22-31-36(3,4)27-16-13-14-17-29(27)38(31)8-2/h13-14,16-19,21-23H,7-12,15,20H2,1-6H3,(H-,40,41,42,43)/p+1
InChIKeyGDYMYQRJZQFQCX-UHFFFAOYSA-O
MW581.78 g/mol
LogP8.14
Rot. Bonds11

About 2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid

2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid (PubChem CID 76666854) has the molecular formula C37H45N2O4+ and a molecular weight of 581.78 g/mol. Its IUPAC name is 2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
PubChem CID76666854
Molecular FormulaC37H45N2O4+
Molecular Weight581.78 g/mol
Exact Mass581.34
IUPAC Name2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
SMILESCCCCCCCC[N+]1=C(C=C2C(=O)C(C=C3N(CC)c4ccccc4C3(C)C)=C2O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C37H44N2O4/c1-7-9-10-11-12-15-20-39-30-19-18-24(35(42)43)21-28(30)37(5,6)32(39)23-26-33(40)25(34(26)41)22-31-36(3,4)27-16-13-14-17-29(27)38(31)8-2/h13-14,16-19,21-23H,7-12,15,20H2,1-6H3,(H-,40,41,42,43)/p+1
InChIKeyGDYMYQRJZQFQCX-UHFFFAOYSA-O
XLogP8.14
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.78
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-[5-[2-[(Z)-[3-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 139261532
4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043
(4Z)-4-[(1-hex-5-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hex-5-ynyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58325770
4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 163801963
4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid
CID 139261559
3-[1-hexyl-2-[[3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4,5-dioxocyclopenten-1-yl]methylidene]-3,3-dimethylindol-5-yl]propanoic acid
CID 153294110
2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 89433116
(2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid
CID 177402524
4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 59449436
(4Z)-2-[(2E)-1-butyl-2-[[(3E)-3-[[1-butyl-5-[(3Z)-3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177392053
(4E)-4-[[1-butyl-5-[(Z)-2-carboxy-2-cyanoethenyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177499713
6-[(2Z)-2-[[(3E)-3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 13008127

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid?
The IUPAC name of 2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid (CID 76666854) is 2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid?
The canonical SMILES for 2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid is CCCCCCCC[N+]1=C(C=C2C(=O)C(C=C3N(CC)c4ccccc4C3(C)C)=C2O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid?
The InChIKey is GDYMYQRJZQFQCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H44N2O4/c1-7-9-10-11-12-15-20-39-30-19-18-24(35(42)43)21-28(30)37(5,6)32(39)23-26-33(40)25(34(26)41)22-31-36(3,4)27-16-13-14-17-29(27)38(31)8-2/h13-14,16-19,21-23H,7-12,15,20H2,1-6H3,(H-,40,41,42,43)/p+1.
What are the key properties of 2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid?
2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid has a molecular weight of 581.78 g/mol, XLogP of 8.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 76666854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).