4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid

C12H13NO3 — CID 730429

IUPAC4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCc2ccccc21
InChIInChI=1S/C12H13NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4H,5-8H2,(H,15,16)
InChIKeySWNRXQYQTQVWKA-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.44
Rot. Bonds3

About 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid

4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid (PubChem CID 730429) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid
PubChem CID730429
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCc2ccccc21
InChIInChI=1S/C12H13NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4H,5-8H2,(H,15,16)
InChIKeySWNRXQYQTQVWKA-UHFFFAOYSA-N
XLogP1.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Methyloxindole
CID 6096
1-(2,3-Dihydro-1H-indol-1-yl)ethan-1-one
CID 27673
N-Ethyloxindole
CID 66135
1-(2,3-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2927147
1-(4-Fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2912652
methyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 667795
Methyl 1-(4-ethylphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 2902946
1-(3-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2911491
3-(2,3-Dihydro-1H-indol-1-yl)propanoic acid
CID 647211
1-(3,5-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741834
1-(2-Ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2968626
1-(4-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741827

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid (CID 730429) is 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCc2ccccc21.
What is the InChIKey of 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid?
The InChIKey is SWNRXQYQTQVWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4H,5-8H2,(H,15,16).
What are the key properties of 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid?
4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 730429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).