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

C32H33NO5 — CID 68695885

IUPAC4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc12
InChIInChI=1S/C32H33NO5/c34-30(35)14-7-12-27-22-33(23-31(36)37)32-26(11-6-13-29(27)32)18-15-25-16-19-28(20-17-25)38-21-5-4-10-24-8-2-1-3-9-24/h1-3,6,8-9,11,13,15-20,22H,4-5,7,10,12,14,21,23H2,(H,34,35)(H,36,37)/b18-15+
InChIKeyJITXEOCUBFNDSU-OBGWFSINSA-N
MW511.62 g/mol
LogP6.71
Rot. Bonds14

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

4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 68695885) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
PubChem CID68695885
Molecular FormulaC32H33NO5
Molecular Weight511.62 g/mol
Exact Mass511.24
IUPAC Name4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc12
InChIInChI=1S/C32H33NO5/c34-30(35)14-7-12-27-22-33(23-31(36)37)32-26(11-6-13-29(27)32)18-15-25-16-19-28(20-17-25)38-21-5-4-10-24-8-2-1-3-9-24/h1-3,6,8-9,11,13,15-20,22H,4-5,7,10,12,14,21,23H2,(H,34,35)(H,36,37)/b18-15+
InChIKeyJITXEOCUBFNDSU-OBGWFSINSA-N
XLogP6.71
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid (CID 68695885) is 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid is O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc12.
What is the InChIKey of 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid?
The InChIKey is JITXEOCUBFNDSU-OBGWFSINSA-N. The full InChI is InChI=1S/C32H33NO5/c34-30(35)14-7-12-27-22-33(23-31(36)37)32-26(11-6-13-29(27)32)18-15-25-16-19-28(20-17-25)38-21-5-4-10-24-8-2-1-3-9-24/h1-3,6,8-9,11,13,15-20,22H,4-5,7,10,12,14,21,23H2,(H,34,35)(H,36,37)/b18-15+.
What are the key properties of 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid?
4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 511.62 g/mol, XLogP of 6.71, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 68695885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).