4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid

C32H31NO7 — CID 66738677

About 4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid

4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid (PubChem CID 66738677) has the molecular formula C32H31NO7 and a molecular weight of 541.60 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid
• PubChem CID: 66738677
• Molecular Formula: C32H31NO7
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.21
• IUPAC Name: 4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid
• SMILES: O=C(O)CCCc1cn(CC(=O)O)c2c(C#Cc3ccc(OCCCCOc4ccccc4)cc3O)cccc12
• InChI: InChI=1S/C32H31NO7/c34-29-20-27(40-19-5-4-18-39-26-10-2-1-3-11-26)17-16-23(29)14-15-24-8-6-12-28-25(9-7-13-30(35)36)21-33(32(24)28)22-31(37)38/h1-3,6,8,10-12,16-17,20-21,34H,4-5,7,9,13,18-19,22H2,(H,35,36)(H,37,38)
• InChIKey: MUVJVHOURFYZEF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 118.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid (CID 66738677) is 4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid?

The canonical SMILES for 4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid is O=C(O)CCCc1cn(CC(=O)O)c2c(C#Cc3ccc(OCCCCOc4ccccc4)cc3O)cccc12.

What is the InChIKey of 4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid?

The InChIKey is MUVJVHOURFYZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO7/c34-29-20-27(40-19-5-4-18-39-26-10-2-1-3-11-26)17-16-23(29)14-15-24-8-6-12-28-25(9-7-13-30(35)36)21-33(32(24)28)22-31(37)38/h1-3,6,8,10-12,16-17,20-21,34H,4-5,7,9,13,18-19,22H2,(H,35,36)(H,37,38).

What are the key properties of 4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid?

4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid has a molecular weight of 541.60 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-7-[2-[2-hydroxy-4-(4-phenoxybutoxy)phenyl]ethynyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 66738677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).