1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid

C13H16N2O3 — CID 80565144

IUPAC1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCNCCC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-14-7-6-12(16)15-8-10(13(17)18)9-4-2-3-5-11(9)15/h2-5,10,14H,6-8H2,1H3,(H,17,18)
InChIKeyUUBXXNKBURHFGH-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.81
Rot. Bonds4

About 1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid

1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80565144) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID80565144
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCNCCC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-14-7-6-12(16)15-8-10(13(17)18)9-4-2-3-5-11(9)15/h2-5,10,14H,6-8H2,1H3,(H,17,18)
InChIKeyUUBXXNKBURHFGH-UHFFFAOYSA-N
XLogP0.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565125
1-octanoyl-2,3-dihydroindole-3-carboxylic acid
CID 80564889
1-(3-ethoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564008
1-(5-aminohexanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 82851509
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80562954
1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691460
1-[2-(methylamino)acetyl]-2,3-dihydroindole-3-carboxamide;hydrochloride
CID 75513766
1-(3-pyrazol-1-ylpropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80562988
1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80566149
1-(3-thiophen-3-ylpropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691292
1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691751

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid (CID 80565144) is 1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid is CNCCC(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is UUBXXNKBURHFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14-7-6-12(16)15-8-10(13(17)18)9-4-2-3-5-11(9)15/h2-5,10,14H,6-8H2,1H3,(H,17,18).
What are the key properties of 1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80565144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).