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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Related Compounds

(S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid
CID 446758
Gemilukast
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2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
((1S)-5-{3-[(1-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 24776388
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid
CID 66739117
1-(3-(4-Octylphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 11690325
3-(5-Carboxypentanoyl)-1-(3-(4-octylphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 25230919
1-(3-(4-Phenoxyphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 46868337
4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183682
4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183684
4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183687

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).