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

C32H34N3O4+ — CID 76760298

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

3-[2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid (PubChem CID 76760298) has the molecular formula C32H34N3O4+ and a molecular weight of 524.64 g/mol. Its IUPAC name is 3-[2-[3-cyano-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-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
• PubChem CID: 76760298
• Molecular Formula: C32H34N3O4+
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.25
• IUPAC Name: 3-[2-[3-cyano-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(=CC=C(C#N)C=CC2=[N+](CCC(=O)O)c3ccccc3C2(C)C)N(CCOC=O)c2ccccc21
• InChI: InChI=1S/C32H33N3O4/c1-31(2)24-9-5-7-11-26(24)34(18-17-30(37)38)28(31)15-13-23(21-33)14-16-29-32(3,4)25-10-6-8-12-27(25)35(29)19-20-39-22-36/h5-16,22H,17-20H2,1-4H3/p+1
• InChIKey: HSEDJJLSTCFTKN-UHFFFAOYSA-O
• XLogP: 5.40
• TPSA: 93.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-[3-cyano-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-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid (CID 76760298) is 3-[2-[3-cyano-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-[3-cyano-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-[3-cyano-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(=CC=C(C#N)C=CC2=[N+](CCC(=O)O)c3ccccc3C2(C)C)N(CCOC=O)c2ccccc21.

What is the InChIKey of 3-[2-[3-cyano-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 HSEDJJLSTCFTKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H33N3O4/c1-31(2)24-9-5-7-11-26(24)34(18-17-30(37)38)28(31)15-13-23(21-33)14-16-29-32(3,4)25-10-6-8-12-27(25)35(29)19-20-39-22-36/h5-16,22H,17-20H2,1-4H3/p+1.

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

3-[2-[3-cyano-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 524.64 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-cyano-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 76760298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).