4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid

C16H18N2O4 — CID 84556637

IUPAC4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCC(=O)n1ccc2ccccc21
InChIInChI=1S/C16H18N2O4/c19-14(17-10-3-6-16(21)22)7-8-15(20)18-11-9-12-4-1-2-5-13(12)18/h1-2,4-5,9,11H,3,6-8,10H2,(H,17,19)(H,21,22)
InChIKeyOQBFAVIJBLHFJK-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.04
Rot. Bonds7

About 4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid

4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid (PubChem CID 84556637) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid
PubChem CID84556637
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCC(=O)n1ccc2ccccc21
InChIInChI=1S/C16H18N2O4/c19-14(17-10-3-6-16(21)22)7-8-15(20)18-11-9-12-4-1-2-5-13(12)18/h1-2,4-5,9,11H,3,6-8,10H2,(H,17,19)(H,21,22)
InChIKeyOQBFAVIJBLHFJK-UHFFFAOYSA-N
XLogP2.04
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-indol-1-yl-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide
CID 84557544
4-indol-1-yl-N-methyl-4-oxobutanamide
CID 84556822
7-[(2-indol-1-ylacetyl)amino]heptanoic acid
CID 119227491
4-indol-1-yl-4-oxobutanamide
CID 84553197
4-indol-1-yl-N-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 84557053
N-(2,5-dimethylphenyl)-4-indol-1-yl-4-oxobutanamide
CID 84552820
2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid
CID 84556826
4-indol-1-yl-4-oxo-N-(2,4,5-trichlorophenyl)butanamide
CID 84553059
4-indol-1-yl-4-oxo-N-(2-phenoxyphenyl)butanamide
CID 84552848
1-indol-1-yloctadecan-1-one
CID 58661273
N-(3,4-dichlorophenyl)-4-indol-1-yl-4-oxobutanamide
CID 84552815
4-indol-1-yl-4-oxo-N-(2H-tetrazol-5-yl)butanamide
CID 84553199

Frequently Asked Questions

What is the IUPAC name of 4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid?
The IUPAC name of 4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid (CID 84556637) is 4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid is O=C(O)CCCNC(=O)CCC(=O)n1ccc2ccccc21.
What is the InChIKey of 4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid?
The InChIKey is OQBFAVIJBLHFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-14(17-10-3-6-16(21)22)7-8-15(20)18-11-9-12-4-1-2-5-13(12)18/h1-2,4-5,9,11H,3,6-8,10H2,(H,17,19)(H,21,22).
What are the key properties of 4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid?
4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-indol-1-yl-4-oxobutanoyl)amino]butanoic acid is sourced from PubChem (CID 84556637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).