6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid

C31H36N2O2 — CID 162391623

About 6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid

6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid (PubChem CID 162391623) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid
• PubChem CID: 162391623
• Molecular Formula: C31H36N2O2
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.28
• IUPAC Name: 6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid
• SMILES: CCN1/C(=C\C=C\C=C\C=C\C2Cc3ccccc3N2CCCCCC(=O)O)Cc2ccccc21
• InChI: InChI=1S/C31H36N2O2/c1-2-32-27(23-25-15-10-12-19-29(25)32)17-7-4-3-5-8-18-28-24-26-16-11-13-20-30(26)33(28)22-14-6-9-21-31(34)35/h3-5,7-8,10-13,15-20,28H,2,6,9,14,21-24H2,1H3,(H,34,35)/b5-3+,7-4+,18-8+,27-17-
• InChIKey: FKMWDYJFBUBKRR-STGCGTPISA-N
• XLogP: 6.70
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid (CID 162391623) is 6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid is CCN1/C(=C\C=C\C=C\C=C\C2Cc3ccccc3N2CCCCCC(=O)O)Cc2ccccc21.

What is the InChIKey of 6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid?

The InChIKey is FKMWDYJFBUBKRR-STGCGTPISA-N. The full InChI is InChI=1S/C31H36N2O2/c1-2-32-27(23-25-15-10-12-19-29(25)32)17-7-4-3-5-8-18-28-24-26-16-11-13-20-30(26)33(28)22-14-6-9-21-31(34)35/h3-5,7-8,10-13,15-20,28H,2,6,9,14,21-24H2,1H3,(H,34,35)/b5-3+,7-4+,18-8+,27-17-.

What are the key properties of 6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid?

6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid has a molecular weight of 468.64 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1E,3E,5E,7Z)-7-(1-ethyl-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-2,3-dihydroindol-1-yl]hexanoic acid is sourced from PubChem (CID 162391623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).