4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid

C22H19NO5 — CID 89318775

IUPAC4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)n1cc(CC(=O)O)c2c(/C=C/c3ccccc3)cccc21
InChIInChI=1S/C22H19NO5/c24-19(11-12-20(25)26)23-14-17(13-21(27)28)22-16(7-4-8-18(22)23)10-9-15-5-2-1-3-6-15/h1-10,14H,11-13H2,(H,25,26)(H,27,28)/b10-9+
InChIKeyKVGOSYJODJONLS-MDZDMXLPSA-N
MW377.40 g/mol
LogP3.94
Rot. Bonds7

About 4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid

4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid (PubChem CID 89318775) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid
PubChem CID89318775
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)n1cc(CC(=O)O)c2c(/C=C/c3ccccc3)cccc21
InChIInChI=1S/C22H19NO5/c24-19(11-12-20(25)26)23-14-17(13-21(27)28)22-16(7-4-8-18(22)23)10-9-15-5-2-1-3-6-15/h1-10,14H,11-13H2,(H,25,26)(H,27,28)/b10-9+
InChIKeyKVGOSYJODJONLS-MDZDMXLPSA-N
XLogP3.94
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate
CID 68690267
4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid
CID 68696283
4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68693797
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68692151
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68694196
4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 69377680
4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68695907
2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid
CID 68691452
4-[3-(carboxymethyl)-4-[(E)-2-[4-(3-cyclohexylpropoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
CID 11853429
4-[3-(carboxymethyl)-4-[2-[4-[4-(3-fluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68695774
4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68690095
2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
CID 68692864

Frequently Asked Questions

What is the IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid (CID 89318775) is 4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)n1cc(CC(=O)O)c2c(/C=C/c3ccccc3)cccc21.
What is the InChIKey of 4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid?
The InChIKey is KVGOSYJODJONLS-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H19NO5/c24-19(11-12-20(25)26)23-14-17(13-21(27)28)22-16(7-4-8-18(22)23)10-9-15-5-2-1-3-6-15/h1-10,14H,11-13H2,(H,25,26)(H,27,28)/b10-9+.
What are the key properties of 4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid?
4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 89318775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).