2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid

C13H15NO3 — CID 117337995

IUPAC2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid
SMILESCC(C)(Cc1cccc2c1CC(=O)N2)C(=O)O
InChIInChI=1S/C13H15NO3/c1-13(2,12(16)17)7-8-4-3-5-10-9(8)6-11(15)14-10/h3-5H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySMIPJXSQSYHZAQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.83
Rot. Bonds3

About 2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid

2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid (PubChem CID 117337995) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid
PubChem CID117337995
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid
SMILESCC(C)(Cc1cccc2c1CC(=O)N2)C(=O)O
InChIInChI=1S/C13H15NO3/c1-13(2,12(16)17)7-8-4-3-5-10-9(8)6-11(15)14-10/h3-5H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySMIPJXSQSYHZAQ-UHFFFAOYSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(bromomethyl)-1,3-dihydroindol-2-one
CID 90008900
2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-4-yl)propanoic acid
CID 117370248
4-(2-hydroxypropan-2-yl)-1,3-dihydroindol-2-one
CID 117282361
4-[2-(dimethylamino)ethyl]-1,3-dihydroindol-2-one
CID 70333765
2-(2-oxo-1,3-dihydroindol-4-yl)acetonitrile
CID 84766189
4-[2-(2-oxo-1,3-dihydroindol-4-yl)ethyl-propylamino]butanoic acid
CID 11449569
4-(3-aminoprop-2-enyl)-1,3-dihydroindol-2-one
CID 69191939
2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
CID 117202980
4-(piperidin-2-ylmethyl)-1,3-dihydroindol-2-one
CID 117332934
2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid
CID 117370249
1-(2-oxo-1,3-dihydroindol-4-yl)cyclohexane-1-carboxylic acid
CID 117401862
4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one
CID 45038912

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid (CID 117337995) is 2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid is CC(C)(Cc1cccc2c1CC(=O)N2)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid?
The InChIKey is SMIPJXSQSYHZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2,12(16)17)7-8-4-3-5-10-9(8)6-11(15)14-10/h3-5H,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid?
2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid is sourced from PubChem (CID 117337995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).