3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid

C40H37N2O6+ — CID 139261578

IUPAC3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid
SMILESCC1(C)C(/C=C2\C(=O)C(/C=C3/N(CCC(=O)O)c4c(ccc5ccccc45)C3(C)C)=C2O)=[N+](CCC(=O)O)c2c1ccc1ccccc21
InChIInChI=1S/C40H36N2O6/c1-39(2)29-15-13-23-9-5-7-11-25(23)35(29)41(19-17-33(43)44)31(39)21-27-37(47)28(38(27)48)22-32-40(3,4)30-16-14-24-10-6-8-12-26(24)36(30)42(32)20-18-34(45)46/h5-16,21-22H,17-20H2,1-4H3,(H2-,43,44,45,46,47,48)/p+1
InChIKeyYWOMFWPUCZEUSJ-UHFFFAOYSA-O
MW641.74 g/mol
LogP7.32
Rot. Bonds8

About 3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid

3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid (PubChem CID 139261578) has the molecular formula C40H37N2O6+ and a molecular weight of 641.74 g/mol. Its IUPAC name is 3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid
PubChem CID139261578
Molecular FormulaC40H37N2O6+
Molecular Weight641.74 g/mol
Exact Mass641.26
IUPAC Name3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid
SMILESCC1(C)C(/C=C2\C(=O)C(/C=C3/N(CCC(=O)O)c4c(ccc5ccccc45)C3(C)C)=C2O)=[N+](CCC(=O)O)c2c1ccc1ccccc21
InChIInChI=1S/C40H36N2O6/c1-39(2)29-15-13-23-9-5-7-11-25(23)35(29)41(19-17-33(43)44)31(39)21-27-37(47)28(38(27)48)22-32-40(3,4)30-16-14-24-10-6-8-12-26(24)36(30)42(32)20-18-34(45)46/h5-16,21-22H,17-20H2,1-4H3,(H2-,43,44,45,46,47,48)/p+1
InChIKeyYWOMFWPUCZEUSJ-UHFFFAOYSA-O
XLogP7.32
TPSA118.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 57.32
H-Bond Donors ≤ 53
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'}

Analyze 3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid with MolForge

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Related Compounds

(5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate
CID 59687428
6-[(2Z)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 137169568
6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
CID 169488379
(4E)-3-hydroxy-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 46835018
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
3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 76796723
(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
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
sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate
CID 2735058
4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
CID 54322839
3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 101054428
4-[[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;methane
CID 157485605

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid?
The IUPAC name of 3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid (CID 139261578) is 3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid is CC1(C)C(/C=C2\C(=O)C(/C=C3/N(CCC(=O)O)c4c(ccc5ccccc45)C3(C)C)=C2O)=[N+](CCC(=O)O)c2c1ccc1ccccc21.
What is the InChIKey of 3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid?
The InChIKey is YWOMFWPUCZEUSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H36N2O6/c1-39(2)29-15-13-23-9-5-7-11-25(23)35(29)41(19-17-33(43)44)31(39)21-27-37(47)28(38(27)48)22-32-40(3,4)30-16-14-24-10-6-8-12-26(24)36(30)42(32)20-18-34(45)46/h5-16,21-22H,17-20H2,1-4H3,(H2-,43,44,45,46,47,48)/p+1.
What are the key properties of 3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid?
3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid has a molecular weight of 641.74 g/mol, XLogP of 7.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid is sourced from PubChem (CID 139261578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).