1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid

C14H16N2O4S — CID 80562954

IUPAC1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESNC(=O)CSCCC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C14H16N2O4S/c15-12(17)8-21-6-5-13(18)16-7-10(14(19)20)9-3-1-2-4-11(9)16/h1-4,10H,5-8H2,(H2,15,17)(H,19,20)
InChIKeyCJUQKVALIPNQLP-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.81
Rot. Bonds6

About 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid

1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80562954) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID80562954
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESNC(=O)CSCCC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C14H16N2O4S/c15-12(17)8-21-6-5-13(18)16-7-10(14(19)20)9-3-1-2-4-11(9)16/h1-4,10H,5-8H2,(H2,15,17)(H,19,20)
InChIKeyCJUQKVALIPNQLP-UHFFFAOYSA-N
XLogP0.81
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.81
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

1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565144
1-(5-aminohexanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 82851509
1-octanoyl-2,3-dihydroindole-3-carboxylic acid
CID 80564889
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
1-(2-amino-2-oxoethyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565297
1-(3-ethoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564008
1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565125
1-(3-pyrazol-1-ylpropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80562988
1-(3-thiophen-3-ylpropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691292
1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691460
1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564978
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564111

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid (CID 80562954) is 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid is NC(=O)CSCCC(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is CJUQKVALIPNQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c15-12(17)8-21-6-5-13(18)16-7-10(14(19)20)9-3-1-2-4-11(9)16/h1-4,10H,5-8H2,(H2,15,17)(H,19,20).
What are the key properties of 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80562954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).