3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid

C31H35N2O4+ — CID 58265033

About 3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid

3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid (PubChem CID 58265033) has the molecular formula C31H35N2O4+ and a molecular weight of 499.63 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
• PubChem CID: 58265033
• Molecular Formula: C31H35N2O4+
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.26
• IUPAC Name: 3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCOC=O)c3ccccc3C2(C)C)=[N+](CCC(=O)O)c2ccccc21
• InChI: InChI=1S/C31H34N2O4/c1-30(2)23-12-8-10-14-25(23)32(19-18-29(35)36)27(30)16-6-5-7-17-28-31(3,4)24-13-9-11-15-26(24)33(28)20-21-37-22-34/h5-17,22H,18-21H2,1-4H3/p+1
• InChIKey: WBGJALWYRIPEAI-UHFFFAOYSA-O
• XLogP: 5.50
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid?

The IUPAC name of 3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid (CID 58265033) is 3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCOC=O)c3ccccc3C2(C)C)=[N+](CCC(=O)O)c2ccccc21.

What is the InChIKey of 3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid?

The InChIKey is WBGJALWYRIPEAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34N2O4/c1-30(2)23-12-8-10-14-25(23)32(19-18-29(35)36)27(30)16-6-5-7-17-28-31(3,4)24-13-9-11-15-26(24)33(28)20-21-37-22-34/h5-17,22H,18-21H2,1-4H3/p+1.

What are the key properties of 3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid?

3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid has a molecular weight of 499.63 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 58265033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).