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

C32H33NO6 — CID 11713438

IUPAC4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc12
InChIInChI=1S/C32H33NO6/c34-30(35)13-7-9-26-22-33(23-31(36)37)32-25(8-6-12-29(26)32)17-14-24-15-18-28(19-16-24)39-21-5-4-20-38-27-10-2-1-3-11-27/h1-3,6,8,10-12,14-19,22H,4-5,7,9,13,20-21,23H2,(H,34,35)(H,36,37)/b17-14+
InChIKeyNTBXOFAJPMVAEU-SAPNQHFASA-N
MW527.62 g/mol
LogP6.54
Rot. Bonds15

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

4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 11713438) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
PubChem CID11713438
Molecular FormulaC32H33NO6
Molecular Weight527.62 g/mol
Exact Mass527.23
IUPAC Name4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc12
InChIInChI=1S/C32H33NO6/c34-30(35)13-7-9-26-22-33(23-31(36)37)32-25(8-6-12-29(26)32)17-14-24-15-18-28(19-16-24)39-21-5-4-20-38-27-10-2-1-3-11-27/h1-3,6,8,10-12,14-19,22H,4-5,7,9,13,20-21,23H2,(H,34,35)(H,36,37)/b17-14+
InChIKeyNTBXOFAJPMVAEU-SAPNQHFASA-N
XLogP6.54
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid (CID 11713438) is 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid is O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc12.
What is the InChIKey of 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid?
The InChIKey is NTBXOFAJPMVAEU-SAPNQHFASA-N. The full InChI is InChI=1S/C32H33NO6/c34-30(35)13-7-9-26-22-33(23-31(36)37)32-25(8-6-12-29(26)32)17-14-24-15-18-28(19-16-24)39-21-5-4-20-38-27-10-2-1-3-11-27/h1-3,6,8,10-12,14-19,22H,4-5,7,9,13,20-21,23H2,(H,34,35)(H,36,37)/b17-14+.
What are the key properties of 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid?
4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 527.62 g/mol, XLogP of 6.54, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 11713438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).