4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid

C34H37NO5 — CID 69379644

About 4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid

4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid (PubChem CID 69379644) has the molecular formula C34H37NO5 and a molecular weight of 539.67 g/mol. Its IUPAC name is 4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid.

Molecular Properties

• Compound Name: 4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid
• PubChem CID: 69379644
• Molecular Formula: C34H37NO5
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.27
• IUPAC Name: 4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid
• SMILES: CCCCCc1ccc(COc2ccc(C(=Cc3cn(CCCC(=O)O)c4ccccc34)CC(=O)O)cc2)cc1
• InChI: InChI=1S/C34H37NO5/c1-2-3-4-8-25-12-14-26(15-13-25)24-40-30-18-16-27(17-19-30)28(22-34(38)39)21-29-23-35(20-7-11-33(36)37)32-10-6-5-9-31(29)32/h5-6,9-10,12-19,21,23H,2-4,7-8,11,20,22,24H2,1H3,(H,36,37)(H,38,39)
• InChIKey: RSWDGIPYFOELAI-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid?

The IUPAC name of 4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid (CID 69379644) is 4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid.

What is the SMILES notation for 4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid?

The canonical SMILES for 4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid is CCCCCc1ccc(COc2ccc(C(=Cc3cn(CCCC(=O)O)c4ccccc34)CC(=O)O)cc2)cc1.

What is the InChIKey of 4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid?

The InChIKey is RSWDGIPYFOELAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO5/c1-2-3-4-8-25-12-14-26(15-13-25)24-40-30-18-16-27(17-19-30)28(22-34(38)39)21-29-23-35(20-7-11-33(36)37)32-10-6-5-9-31(29)32/h5-6,9-10,12-19,21,23H,2-4,7-8,11,20,22,24H2,1H3,(H,36,37)(H,38,39).

What are the key properties of 4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid?

4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid has a molecular weight of 539.67 g/mol, XLogP of 7.83, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3-carboxypropyl)indol-3-yl]-3-[4-[(4-pentylphenyl)methoxy]phenyl]but-3-enoic acid is sourced from PubChem (CID 69379644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).