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

C32H33NO6 — CID 11853184

IUPAC4-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIInChI=1S/C32H33NO6/c34-30(35)12-7-19-33-23-26(22-31(36)37)32-25(8-6-11-29(32)33)16-13-24-14-17-28(18-15-24)39-21-5-4-20-38-27-9-2-1-3-10-27/h1-3,6,8-11,13-18,23H,4-5,7,12,19-22H2,(H,34,35)(H,36,37)/b16-13+
InChIKeyLQAREGHVTIHGAM-DTQAZKPQSA-N
MW527.62 g/mol
LogP6.54
Rot. Bonds15

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

4-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid (PubChem CID 11853184) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
PubChem CID11853184
Molecular FormulaC32H33NO6
Molecular Weight527.62 g/mol
Exact Mass527.23
IUPAC Name4-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIInChI=1S/C32H33NO6/c34-30(35)12-7-19-33-23-26(22-31(36)37)32-25(8-6-11-29(32)33)16-13-24-14-17-28(18-15-24)39-21-5-4-20-38-27-9-2-1-3-10-27/h1-3,6,8-11,13-18,23H,4-5,7,12,19-22H2,(H,34,35)(H,36,37)/b16-13+
InChIKeyLQAREGHVTIHGAM-DTQAZKPQSA-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-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid (CID 11853184) is 4-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid is O=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21.
What is the InChIKey of 4-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid?
The InChIKey is LQAREGHVTIHGAM-DTQAZKPQSA-N. The full InChI is InChI=1S/C32H33NO6/c34-30(35)12-7-19-33-23-26(22-31(36)37)32-25(8-6-11-29(32)33)16-13-24-14-17-28(18-15-24)39-21-5-4-20-38-27-9-2-1-3-10-27/h1-3,6,8-11,13-18,23H,4-5,7,12,19-22H2,(H,34,35)(H,36,37)/b16-13+.
What are the key properties of 4-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid?
4-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-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-[3-(carboxymethyl)-4-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 11853184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).