2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid

C31H31NO6 — CID 68691452

About 2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid

2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid (PubChem CID 68691452) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid
• PubChem CID: 68691452
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: 2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid
• SMILES: O=C(O)Cc1cn(CC(=O)O)c2cccc(C=Cc3ccc(OCCCCOCc4ccccc4)cc3)c12
• InChI: InChI=1S/C31H31NO6/c33-29(34)19-26-20-32(21-30(35)36)28-10-6-9-25(31(26)28)14-11-23-12-15-27(16-13-23)38-18-5-4-17-37-22-24-7-2-1-3-8-24/h1-3,6-16,20H,4-5,17-19,21-22H2,(H,33,34)(H,35,36)
• InChIKey: HATHWOAFZBKJIY-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.90
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 2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid?

The IUPAC name of 2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid (CID 68691452) is 2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid?

The canonical SMILES for 2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid is O=C(O)Cc1cn(CC(=O)O)c2cccc(C=Cc3ccc(OCCCCOCc4ccccc4)cc3)c12.

What is the InChIKey of 2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid?

The InChIKey is HATHWOAFZBKJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO6/c33-29(34)19-26-20-32(21-30(35)36)28-10-6-9-25(31(26)28)14-11-23-12-15-27(16-13-23)38-18-5-4-17-37-22-24-7-2-1-3-8-24/h1-3,6-16,20H,4-5,17-19,21-22H2,(H,33,34)(H,35,36).

What are the key properties of 2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid?

2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid has a molecular weight of 513.59 g/mol, XLogP of 5.90, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid is sourced from PubChem (CID 68691452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).