2-oxoethyl 2-(1-methylindol-3-yl)acetate

C13H13NO3 — CID 134405663

IUPAC2-oxoethyl 2-(1-methylindol-3-yl)acetate
SMILESCn1cc(CC(=O)OCC=O)c2ccccc21
InChIInChI=1S/C13H13NO3/c1-14-9-10(8-13(16)17-7-6-15)11-4-2-3-5-12(11)14/h2-6,9H,7-8H2,1H3
InChIKeyJCQJJGFXUANHFU-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.46
Rot. Bonds4

About 2-oxoethyl 2-(1-methylindol-3-yl)acetate

2-oxoethyl 2-(1-methylindol-3-yl)acetate (PubChem CID 134405663) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-oxoethyl 2-(1-methylindol-3-yl)acetate.

Molecular Properties

Compound Name2-oxoethyl 2-(1-methylindol-3-yl)acetate
PubChem CID134405663
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-oxoethyl 2-(1-methylindol-3-yl)acetate
SMILESCn1cc(CC(=O)OCC=O)c2ccccc21
InChIInChI=1S/C13H13NO3/c1-14-9-10(8-13(16)17-7-6-15)11-4-2-3-5-12(11)14/h2-6,9H,7-8H2,1H3
InChIKeyJCQJJGFXUANHFU-UHFFFAOYSA-N
XLogP1.46
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanamine;2-(1-methylindol-3-yl)acetaldehyde
CID 145482195
N-methyl-2-(1-methylindol-3-yl)acetohydrazide
CID 116844810
methyl 2-formyl-3-(1-methylindol-3-yl)propanoate
CID 123858693
2-(1-methylindol-3-yl)acetyl cyanide
CID 71772687
4-(1-methylindol-3-yl)butanamide
CID 175206986
N-(2-aminoethyl)-2-(1-methylindol-3-yl)acetamide
CID 82289252
N-methyl-N-[(1-methylindol-3-yl)methyl]-2-oxoacetamide
CID 115166394
ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate
CID 65072383
2-(1-methylindol-3-yl)-N-propan-2-ylacetamide
CID 13010552
N-(2-methoxyethyl)-2-(1-methylindol-3-yl)acetamide
CID 3237946
ethyl 2-(1,5-dimethylindol-3-yl)acetate
CID 84740898
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 2-(1-methylindol-3-yl)acetate?
The IUPAC name of 2-oxoethyl 2-(1-methylindol-3-yl)acetate (CID 134405663) is 2-oxoethyl 2-(1-methylindol-3-yl)acetate.
What is the SMILES notation for 2-oxoethyl 2-(1-methylindol-3-yl)acetate?
The canonical SMILES for 2-oxoethyl 2-(1-methylindol-3-yl)acetate is Cn1cc(CC(=O)OCC=O)c2ccccc21.
What is the InChIKey of 2-oxoethyl 2-(1-methylindol-3-yl)acetate?
The InChIKey is JCQJJGFXUANHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-14-9-10(8-13(16)17-7-6-15)11-4-2-3-5-12(11)14/h2-6,9H,7-8H2,1H3.
What are the key properties of 2-oxoethyl 2-(1-methylindol-3-yl)acetate?
2-oxoethyl 2-(1-methylindol-3-yl)acetate has a molecular weight of 231.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 2-(1-methylindol-3-yl)acetate is sourced from PubChem (CID 134405663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).