4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid

C34H33NO6 — CID 69378898

About 4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid

4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 69378898) has the molecular formula C34H33NO6 and a molecular weight of 551.64 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid
• PubChem CID: 69378898
• Molecular Formula: C34H33NO6
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.23
• IUPAC Name: 4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)c1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCC4Cc5ccccc5C4)cc3)cccc12
• InChI: InChI=1S/C34H33NO6/c36-31(16-17-32(37)38)30-21-35(22-33(39)40)34-25(8-3-9-29(30)34)13-10-23-11-14-28(15-12-23)41-18-4-5-24-19-26-6-1-2-7-27(26)20-24/h1-3,6-15,21,24H,4-5,16-20,22H2,(H,37,38)(H,39,40)/b13-10+
• InChIKey: IEMPZVALBPWVIG-JLHYYAGUSA-N
• XLogP: 6.52
• TPSA: 105.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid (CID 69378898) is 4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCC4Cc5ccccc5C4)cc3)cccc12.

What is the InChIKey of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid?

The InChIKey is IEMPZVALBPWVIG-JLHYYAGUSA-N. The full InChI is InChI=1S/C34H33NO6/c36-31(16-17-32(37)38)30-21-35(22-33(39)40)34-25(8-3-9-29(30)34)13-10-23-11-14-28(15-12-23)41-18-4-5-24-19-26-6-1-2-7-27(26)20-24/h1-3,6-15,21,24H,4-5,16-20,22H2,(H,37,38)(H,39,40)/b13-10+.

What are the key properties of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid?

4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 551.64 g/mol, XLogP of 6.52, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 69378898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).