(3-methylindol-1-yl) 2-oxopropanoate

C12H11NO3 — CID 167993245

IUPAC(3-methylindol-1-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)On1cc(C)c2ccccc21
InChIInChI=1S/C12H11NO3/c1-8-7-13(16-12(15)9(2)14)11-6-4-3-5-10(8)11/h3-7H,1-2H3
InChIKeyHDRCYDJIFTTYNE-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.49
Rot. Bonds2

About (3-methylindol-1-yl) 2-oxopropanoate

(3-methylindol-1-yl) 2-oxopropanoate (PubChem CID 167993245) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3-methylindol-1-yl) 2-oxopropanoate.

Molecular Properties

Compound Name(3-methylindol-1-yl) 2-oxopropanoate
PubChem CID167993245
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(3-methylindol-1-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)On1cc(C)c2ccccc21
InChIInChI=1S/C12H11NO3/c1-8-7-13(16-12(15)9(2)14)11-6-4-3-5-10(8)11/h3-7H,1-2H3
InChIKeyHDRCYDJIFTTYNE-UHFFFAOYSA-N
XLogP1.49
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxyindol-1-yl) acetate
CID 54423588
2-methyl-2-(3-methylindol-1-yl)propanoic acid
CID 114989239
(3-methylindol-1-yl)-(2-methylphenyl)methanone
CID 101389123
(2-iodophenyl)-(3-methylindol-1-yl)methanone
CID 72942182
3-methylindole-1-sulfonic acid
CID 66799949
ethyl 2-hydroxy-2-(3-methylindol-1-yl)acetate
CID 138978169
(3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate
CID 175399394
(3-methylindol-1-yl)methanol
CID 54090827
ethyl (3Z)-3-(3-methylindol-1-yl)iminobutanoate
CID 162413967
methyl 2-(1-methoxyindol-3-yl)-2-oxoacetate
CID 11128197
methyl-(3-methylindol-1-yl)borinic acid
CID 58792281
methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate
CID 118517496

Frequently Asked Questions

What is the IUPAC name of (3-methylindol-1-yl) 2-oxopropanoate?
The IUPAC name of (3-methylindol-1-yl) 2-oxopropanoate (CID 167993245) is (3-methylindol-1-yl) 2-oxopropanoate.
What is the SMILES notation for (3-methylindol-1-yl) 2-oxopropanoate?
The canonical SMILES for (3-methylindol-1-yl) 2-oxopropanoate is CC(=O)C(=O)On1cc(C)c2ccccc21.
What is the InChIKey of (3-methylindol-1-yl) 2-oxopropanoate?
The InChIKey is HDRCYDJIFTTYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-8-7-13(16-12(15)9(2)14)11-6-4-3-5-10(8)11/h3-7H,1-2H3.
What are the key properties of (3-methylindol-1-yl) 2-oxopropanoate?
(3-methylindol-1-yl) 2-oxopropanoate has a molecular weight of 217.22 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylindol-1-yl) 2-oxopropanoate is sourced from PubChem (CID 167993245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).