(2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid

C33H35N2O8+ — CID 59971037

About (2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid

(2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid (PubChem CID 59971037) has the molecular formula C33H35N2O8+ and a molecular weight of 587.65 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid
• PubChem CID: 59971037
• Molecular Formula: C33H35N2O8+
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.24
• IUPAC Name: (2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid
• SMILES: COC(=O)CN1/C(=C/C=C/C=C/C2=[N+](CC(=O)OC)c3ccc(C(=O)O)cc3C2(C)C)C(C)(C)c2cc(C(=O)O)ccc21
• InChI: InChI=1S/C33H34N2O8/c1-32(2)22-16-20(30(38)39)12-14-24(22)34(18-28(36)42-5)26(32)10-8-7-9-11-27-33(3,4)23-17-21(31(40)41)13-15-25(23)35(27)19-29(37)43-6/h7-17H,18-19H2,1-6H3,(H-,38,39,40,41)/p+1
• InChIKey: LVFWLFFQMSSZKR-UHFFFAOYSA-O
• XLogP: 4.60
• TPSA: 133.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid (CID 59971037) is (2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid is COC(=O)CN1/C(=C/C=C/C=C/C2=[N+](CC(=O)OC)c3ccc(C(=O)O)cc3C2(C)C)C(C)(C)c2cc(C(=O)O)ccc21.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid?

The InChIKey is LVFWLFFQMSSZKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34N2O8/c1-32(2)22-16-20(30(38)39)12-14-24(22)34(18-28(36)42-5)26(32)10-8-7-9-11-27-33(3,4)23-17-21(31(40)41)13-15-25(23)35(27)19-29(37)43-6/h7-17H,18-19H2,1-6H3,(H-,38,39,40,41)/p+1.

What are the key properties of (2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid?

(2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid has a molecular weight of 587.65 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 59971037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).