3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid

C39H40N2O2 — CID 122451552

About 3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid

3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid (PubChem CID 122451552) has the molecular formula C39H40N2O2 and a molecular weight of 568.76 g/mol. Its IUPAC name is 3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid
• PubChem CID: 122451552
• Molecular Formula: C39H40N2O2
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.31
• IUPAC Name: 3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid
• SMILES: CCCN1/C(=C/C=C/C=C/C=C/C2N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)Cc2c1ccc1ccccc21
• InChI: InChI=1S/C39H40N2O2/c1-4-25-40-30(27-33-31-17-12-10-14-28(31)20-22-34(33)40)16-8-6-5-7-9-19-36-39(2,3)38-32-18-13-11-15-29(32)21-23-35(38)41(36)26-24-37(42)43/h5-23,36H,4,24-27H2,1-3H3,(H,42,43)/b7-5+,8-6+,19-9+,30-16+
• InChIKey: QKOUJSJNBZHECO-KQYKZEAWSA-N
• XLogP: 8.96
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid?

The IUPAC name of 3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid (CID 122451552) is 3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid?

The canonical SMILES for 3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid is CCCN1/C(=C/C=C/C=C/C=C/C2N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)Cc2c1ccc1ccccc21.

What is the InChIKey of 3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid?

The InChIKey is QKOUJSJNBZHECO-KQYKZEAWSA-N. The full InChI is InChI=1S/C39H40N2O2/c1-4-25-40-30(27-33-31-17-12-10-14-28(31)20-22-34(33)40)16-8-6-5-7-9-19-36-39(2,3)38-32-18-13-11-15-29(32)21-23-35(38)41(36)26-24-37(42)43/h5-23,36H,4,24-27H2,1-3H3,(H,42,43)/b7-5+,8-6+,19-9+,30-16+.

What are the key properties of 3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid?

3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid has a molecular weight of 568.76 g/mol, XLogP of 8.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid is sourced from PubChem (CID 122451552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).