2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid

C14H15NO3 — CID 116918097

IUPAC2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid
SMILESCn1cc(C(=O)C(C)(C)C(=O)O)c2ccccc21
InChIInChI=1S/C14H15NO3/c1-14(2,13(17)18)12(16)10-8-15(3)11-7-5-4-6-9(10)11/h4-8H,1-3H3,(H,17,18)
InChIKeyFSBPRZCBSTXVSE-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.47
Rot. Bonds3

About 2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid

2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid (PubChem CID 116918097) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid
PubChem CID116918097
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid
SMILESCn1cc(C(=O)C(C)(C)C(=O)O)c2ccccc21
InChIInChI=1S/C14H15NO3/c1-14(2,13(17)18)12(16)10-8-15(3)11-7-5-4-6-9(10)11/h4-8H,1-3H3,(H,17,18)
InChIKeyFSBPRZCBSTXVSE-UHFFFAOYSA-N
XLogP2.47
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
1-methylindole-3-carbothioic S-acid
CID 116918837
2-anilino-1-(1-methylindol-3-yl)ethanone
CID 110655426
2-hydroxy-2-methyl-3-[(1-methylindole-3-carbonyl)amino]propanoic acid
CID 66173597
2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179
1-methyl-N-phenylindole-3-carboxamide
CID 9038340
(1-methylindol-3-yl)-(1-phenylcyclopropyl)methanone
CID 62877077
chloro 1-methylindole-3-carboxylate
CID 69132264
2-(4-methylanilino)-1-(1-methylindol-3-yl)ethanone
CID 110655429
1-(1-methylindole-3-carbonyl)cyclopropane-1-carboxylic acid
CID 116920986
1-(1-methylindol-3-yl)-3-phenylpropane-1,2-dione
CID 153181750
2-[carboxymethyl-(1-methylindole-3-carbonyl)amino]acetic acid
CID 63650839

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid (CID 116918097) is 2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid is Cn1cc(C(=O)C(C)(C)C(=O)O)c2ccccc21.
What is the InChIKey of 2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid?
The InChIKey is FSBPRZCBSTXVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-14(2,13(17)18)12(16)10-8-15(3)11-7-5-4-6-9(10)11/h4-8H,1-3H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid?
2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid is sourced from PubChem (CID 116918097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).