4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid

C33H33NO5 — CID 173480006

About 4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid

4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid (PubChem CID 173480006) has the molecular formula C33H33NO5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
• PubChem CID: 173480006
• Molecular Formula: C33H33NO5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.24
• IUPAC Name: 4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
• SMILES: O=C(O)/C=C/c1cn(CCCC(=O)O)c2cccc(C=Cc3ccc(OCCCCc4ccccc4)cc3)c12
• InChI: InChI=1S/C33H33NO5/c35-31(36)13-7-22-34-24-28(18-21-32(37)38)33-27(11-6-12-30(33)34)17-14-26-15-19-29(20-16-26)39-23-5-4-10-25-8-2-1-3-9-25/h1-3,6,8-9,11-12,14-21,24H,4-5,7,10,13,22-23H2,(H,35,36)(H,37,38)/b17-14?,21-18+
• InChIKey: FBNKYHFQLRZLNG-DDAAIGKBSA-N
• XLogP: 7.18
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid (CID 173480006) is 4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid.

What is the SMILES notation for 4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid?

The canonical SMILES for 4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid is O=C(O)/C=C/c1cn(CCCC(=O)O)c2cccc(C=Cc3ccc(OCCCCc4ccccc4)cc3)c12.

What is the InChIKey of 4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid?

The InChIKey is FBNKYHFQLRZLNG-DDAAIGKBSA-N. The full InChI is InChI=1S/C33H33NO5/c35-31(36)13-7-22-34-24-28(18-21-32(37)38)33-27(11-6-12-30(33)34)17-14-26-15-19-29(20-16-26)39-23-5-4-10-25-8-2-1-3-9-25/h1-3,6,8-9,11-12,14-21,24H,4-5,7,10,13,22-23H2,(H,35,36)(H,37,38)/b17-14?,21-18+.

What are the key properties of 4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid?

4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid has a molecular weight of 523.63 g/mol, XLogP of 7.18, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 173480006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).