2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid

C30H29NO6 — CID 59339528

About 2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid

2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid (PubChem CID 59339528) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid
• PubChem CID: 59339528
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: 2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid
• SMILES: O=C(O)Cc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc12
• InChI: InChI=1S/C30H29NO6/c32-28(33)19-24-20-31(21-29(34)35)30-23(7-6-10-27(24)30)14-11-22-12-15-26(16-13-22)37-18-5-4-17-36-25-8-2-1-3-9-25/h1-3,6-16,20H,4-5,17-19,21H2,(H,32,33)(H,34,35)/b14-11+
• InChIKey: PCHNRZYHJLXJEQ-SDNWHVSQSA-N
• XLogP: 5.76
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.76
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)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid?

The IUPAC name of 2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid (CID 59339528) is 2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid?

The canonical SMILES for 2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid is O=C(O)Cc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc12.

What is the InChIKey of 2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid?

The InChIKey is PCHNRZYHJLXJEQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C30H29NO6/c32-28(33)19-24-20-31(21-29(34)35)30-23(7-6-10-27(24)30)14-11-22-12-15-26(16-13-22)37-18-5-4-17-36-25-8-2-1-3-9-25/h1-3,6-16,20H,4-5,17-19,21H2,(H,32,33)(H,34,35)/b14-11+.

What are the key properties of 2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid?

2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid has a molecular weight of 499.56 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid is sourced from PubChem (CID 59339528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).