1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid

C13H16N2O3 — CID 113382387

IUPAC1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid
SMILESCCC(N)C(=O)N1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H16N2O3/c1-2-10(14)12(16)15-6-5-8-3-4-9(13(17)18)7-11(8)15/h3-4,7,10H,2,5-6,14H2,1H3,(H,17,18)
InChIKeyZPOOOHPIXZEZNF-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.01
Rot. Bonds3

About 1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid

1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid (PubChem CID 113382387) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid
PubChem CID113382387
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid
SMILESCCC(N)C(=O)N1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H16N2O3/c1-2-10(14)12(16)15-6-5-8-3-4-9(13(17)18)7-11(8)15/h3-4,7,10H,2,5-6,14H2,1H3,(H,17,18)
InChIKeyZPOOOHPIXZEZNF-UHFFFAOYSA-N
XLogP1.01
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-6-carboxylic acid
CID 113382385
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)butan-1-one
CID 103796148
1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550
1-(2-aminopentanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157588
(2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one
CID 139930439
1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid
CID 113382365
2-amino-1-(6-bromo-2,3-dihydroindol-1-yl)-3-methylpentan-1-one
CID 119785536
1-(2-aminohexanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157599
1-(3-aminopropylcarbamoyl)-2,3-dihydroindole-6-carboxylic acid
CID 113382414
1-(2-methylpropanoyl)-N-propyl-2,3-dihydroindole-6-carboxamide
CID 50847617
2-amino-1-(5-bromo-2,3-dihydroindol-1-yl)pentan-1-one
CID 119280348
1-(2-aminopentanoyl)-N-methyl-2,3-dihydroindole-6-sulfonamide;hydrochloride
CID 119334262

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid?
The IUPAC name of 1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid (CID 113382387) is 1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid.
What is the SMILES notation for 1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid?
The canonical SMILES for 1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid is CCC(N)C(=O)N1CCc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid?
The InChIKey is ZPOOOHPIXZEZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-10(14)12(16)15-6-5-8-3-4-9(13(17)18)7-11(8)15/h3-4,7,10H,2,5-6,14H2,1H3,(H,17,18).
What are the key properties of 1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid?
1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 113382387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).