1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid

C31H31NO5 — CID 68696850

About 1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid

1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid (PubChem CID 68696850) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is 1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid
• PubChem CID: 68696850
• Molecular Formula: C31H31NO5
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.22
• IUPAC Name: 1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid
• SMILES: O=C(O)CCCn1c(C(=O)O)cc2c(C=Cc3ccc(OCCCCc4ccccc4)cc3)cccc21
• InChI: InChI=1S/C31H31NO5/c33-30(34)13-7-20-32-28-12-6-11-25(27(28)22-29(32)31(35)36)17-14-24-15-18-26(19-16-24)37-21-5-4-10-23-8-2-1-3-9-23/h1-3,6,8-9,11-12,14-19,22H,4-5,7,10,13,20-21H2,(H,33,34)(H,35,36)
• InChIKey: PCCAUVRAKZHIMB-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	6.78
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid?

The IUPAC name of 1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid (CID 68696850) is 1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid.

What is the SMILES notation for 1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid?

The canonical SMILES for 1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid is O=C(O)CCCn1c(C(=O)O)cc2c(C=Cc3ccc(OCCCCc4ccccc4)cc3)cccc21.

What is the InChIKey of 1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid?

The InChIKey is PCCAUVRAKZHIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO5/c33-30(34)13-7-20-32-28-12-6-11-25(27(28)22-29(32)31(35)36)17-14-24-15-18-26(19-16-24)37-21-5-4-10-23-8-2-1-3-9-23/h1-3,6,8-9,11-12,14-19,22H,4-5,7,10,13,20-21H2,(H,33,34)(H,35,36).

What are the key properties of 1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid?

1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid has a molecular weight of 497.59 g/mol, XLogP of 6.78, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid is sourced from PubChem (CID 68696850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).