2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid

C17H20N2O4 — CID 84556826

IUPAC2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid
SMILESCCCC(NC(=O)CCC(=O)n1ccc2ccccc21)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-2-5-13(17(22)23)18-15(20)8-9-16(21)19-11-10-12-6-3-4-7-14(12)19/h3-4,6-7,10-11,13H,2,5,8-9H2,1H3,(H,18,20)(H,22,23)
InChIKeyNJROCVKUNICASB-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.43
Rot. Bonds7

About 2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid

2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid (PubChem CID 84556826) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid
PubChem CID84556826
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid
SMILESCCCC(NC(=O)CCC(=O)n1ccc2ccccc21)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-2-5-13(17(22)23)18-15(20)8-9-16(21)19-11-10-12-6-3-4-7-14(12)19/h3-4,6-7,10-11,13H,2,5,8-9H2,1H3,(H,18,20)(H,22,23)
InChIKeyNJROCVKUNICASB-UHFFFAOYSA-N
XLogP2.43
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-indol-1-yl-N-methyl-4-oxobutanamide
CID 84556822
1-indol-1-yloctadecan-1-one
CID 58661273
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
4-indol-1-yl-4-oxobutanamide
CID 84553197
2-[(2-indol-1-ylacetyl)amino]butanoic acid
CID 119223861
4-indol-1-yl-4-oxo-N-(2,4,5-trichlorophenyl)butanamide
CID 84553059
2-[(4-amino-4-phenylbutanoyl)amino]pentanoic acid
CID 63323773
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
N-(3,4-dichlorophenyl)-4-indol-1-yl-4-oxobutanamide
CID 84552815
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid
CID 84553070

Frequently Asked Questions

What is the IUPAC name of 2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid?
The IUPAC name of 2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid (CID 84556826) is 2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid.
What is the SMILES notation for 2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid?
The canonical SMILES for 2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid is CCCC(NC(=O)CCC(=O)n1ccc2ccccc21)C(=O)O.
What is the InChIKey of 2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid?
The InChIKey is NJROCVKUNICASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-5-13(17(22)23)18-15(20)8-9-16(21)19-11-10-12-6-3-4-7-14(12)19/h3-4,6-7,10-11,13H,2,5,8-9H2,1H3,(H,18,20)(H,22,23).
What are the key properties of 2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid?
2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid is sourced from PubChem (CID 84556826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).