3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid

C12H12N2O3 — CID 12826450

IUPAC3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CC(N)=O)c2ccccc21
InChIInChI=1S/C12H12N2O3/c1-14-9-5-3-2-4-7(9)8(6-10(13)15)11(14)12(16)17/h2-5H,6H2,1H3,(H2,13,15)(H,16,17)
InChIKeyBIFQQIVZIOYYBU-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.90
Rot. Bonds3

About 3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid

3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid (PubChem CID 12826450) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
PubChem CID12826450
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CC(N)=O)c2ccccc21
InChIInChI=1S/C12H12N2O3/c1-14-9-5-3-2-4-7(9)8(6-10(13)15)11(14)12(16)17/h2-5H,6H2,1H3,(H2,13,15)(H,16,17)
InChIKeyBIFQQIVZIOYYBU-UHFFFAOYSA-N
XLogP0.90
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(1,2-dimethylindol-3-yl)acetamide
CID 67627690
3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
CID 163856217
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 3238984
3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 22330748
1-methyl-3-(2-methylpropyl)indole-2-carboxamide
CID 173435951
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 22333964
1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid
CID 126458345
3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 4661483
3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 122174433
3-dodecylsulfinyl-1-methylindole-2-carboxylic acid
CID 71413323

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid (CID 12826450) is 3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c(CC(N)=O)c2ccccc21.
What is the InChIKey of 3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid?
The InChIKey is BIFQQIVZIOYYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-14-9-5-3-2-4-7(9)8(6-10(13)15)11(14)12(16)17/h2-5H,6H2,1H3,(H2,13,15)(H,16,17).
What are the key properties of 3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid?
3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 12826450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).