2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid

C13H13NO3 — CID 69267464

IUPAC2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid
SMILESCC(C)c1[nH]c2ccccc2c1C(=O)C(=O)O
InChIInChI=1S/C13H13NO3/c1-7(2)11-10(12(15)13(16)17)8-5-3-4-6-9(8)14-11/h3-7,14H,1-2H3,(H,16,17)
InChIKeyRRGCCKIHSWCPMK-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.56
Rot. Bonds3

About 2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid

2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid (PubChem CID 69267464) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid
PubChem CID69267464
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid
SMILESCC(C)c1[nH]c2ccccc2c1C(=O)C(=O)O
InChIInChI=1S/C13H13NO3/c1-7(2)11-10(12(15)13(16)17)8-5-3-4-6-9(8)14-11/h3-7,14H,1-2H3,(H,16,17)
InChIKeyRRGCCKIHSWCPMK-UHFFFAOYSA-N
XLogP2.56
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yl-1H-indole-3-carboxylic acid
CID 84671443
2-(2-propan-2-yl-1H-indol-3-yl)acetic acid
CID 70573715
2,3-di(propan-2-yl)-1H-indole
CID 15398122
2-propan-2-yl-1H-indol-3-amine
CID 166774840
2-(3-methyl-1H-indol-2-yl)-2-oxoacetic acid
CID 96619133
2-chloro-1-(2-phenyl-1H-indol-3-yl)propan-1-one
CID 43140038
9H-carbazole;carbonic acid
CID 67577328
2-(2-methyl-1H-indol-3-yl)-2-oxo-N,N-di(propan-2-yl)acetamide
CID 7117468
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
1-phenylethyl 2-methyl-1H-indole-3-carboxylate
CID 142169853
2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 84672243

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid (CID 69267464) is 2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid is CC(C)c1[nH]c2ccccc2c1C(=O)C(=O)O.
What is the InChIKey of 2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid?
The InChIKey is RRGCCKIHSWCPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7(2)11-10(12(15)13(16)17)8-5-3-4-6-9(8)14-11/h3-7,14H,1-2H3,(H,16,17).
What are the key properties of 2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid?
2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid has a molecular weight of 231.25 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 69267464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).