2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid

C35H32N2O3 — CID 177376156

IUPAC2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid
SMILESCC(=C(c1ccccc1)c1ccc(NCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C35H32N2O3/c1-25(26-12-4-2-5-13-26)33(27-14-6-3-7-15-27)28-18-20-29(21-19-28)36-22-10-11-23-37-24-31(34(38)35(39)40)30-16-8-9-17-32(30)37/h2-9,12-21,24,36H,10-11,22-23H2,1H3,(H,39,40)
InChIKeyLLZOQWPBWKNHET-UHFFFAOYSA-N
MW528.65 g/mol
LogP7.78
Rot. Bonds11

About 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid

2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 177376156) has the molecular formula C35H32N2O3 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid
PubChem CID177376156
Molecular FormulaC35H32N2O3
Molecular Weight528.65 g/mol
Exact Mass528.24
IUPAC Name2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid
SMILESCC(=C(c1ccccc1)c1ccc(NCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C35H32N2O3/c1-25(26-12-4-2-5-13-26)33(27-14-6-3-7-15-27)28-18-20-29(21-19-28)36-22-10-11-23-37-24-31(34(38)35(39)40)30-16-8-9-17-32(30)37/h2-9,12-21,24,36H,10-11,22-23H2,1H3,(H,39,40)
InChIKeyLLZOQWPBWKNHET-UHFFFAOYSA-N
XLogP7.78
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Hydroxyacetyl)Indole
CID 200631
Carmoxirole
CID 57364
Aleplasinin
CID 10224267
FK-143
CID 178077
Ethanone, 2-(acetyloxy)-1-(1H-indol-3-yl)-
CID 214011
2-(1H-Indol-3-yl)-4-oxo-4-phenylbutanoic acid
CID 235453
Indole-3-glyoxylic acid
CID 73863
Methyl 3-indoleglyoxylate
CID 588944
Ethyl 3-indolylglyoxylate
CID 101242
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 6070797
1-(4-Methylphenyl)-1-oxopropan-2-yl (1H-indol-3-yl)acetate
CID 24980724

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid (CID 177376156) is 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid is CC(=C(c1ccccc1)c1ccc(NCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1.
What is the InChIKey of 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is LLZOQWPBWKNHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O3/c1-25(26-12-4-2-5-13-26)33(27-14-6-3-7-15-27)28-18-20-29(21-19-28)36-22-10-11-23-37-24-31(34(38)35(39)40)30-16-8-9-17-32(30)37/h2-9,12-21,24,36H,10-11,22-23H2,1H3,(H,39,40).
What are the key properties of 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid?
2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 528.65 g/mol, XLogP of 7.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 177376156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).