1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid

C12H14N2O3 — CID 80564978

IUPAC1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCC(N)C(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C12H14N2O3/c1-7(13)11(15)14-6-9(12(16)17)8-4-2-3-5-10(8)14/h2-5,7,9H,6,13H2,1H3,(H,16,17)
InChIKeyVPXRTWUGSKSYKI-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.55
Rot. Bonds2

About 1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid

1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80564978) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID80564978
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCC(N)C(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C12H14N2O3/c1-7(13)11(15)14-6-9(12(16)17)8-4-2-3-5-10(8)14/h2-5,7,9H,6,13H2,1H3,(H,16,17)
InChIKeyVPXRTWUGSKSYKI-UHFFFAOYSA-N
XLogP0.55
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-amino-2-methylpentanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 115867162
1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80564963
1-(5-aminohexanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 82851509
(3R)-1-[(2R)-2-phenylmethoxypropanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 125140823
1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691226
1-[2-(1,2,4-triazol-1-yl)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80562650
1-(4-propan-2-ylbenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691674
(3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124575403
1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid
CID 107986860
1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80564755
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564111

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid (CID 80564978) is 1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid is CC(N)C(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is VPXRTWUGSKSYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(13)11(15)14-6-9(12(16)17)8-4-2-3-5-10(8)14/h2-5,7,9H,6,13H2,1H3,(H,16,17).
What are the key properties of 1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid?
1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 234.26 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80564978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).