3-acetyl-1-methylindole-6-carboxylic acid

C12H11NO3 — CID 59337680

IUPAC3-acetyl-1-methylindole-6-carboxylic acid
SMILESCC(=O)c1cn(C)c2cc(C(=O)O)ccc12
InChIInChI=1S/C12H11NO3/c1-7(14)10-6-13(2)11-5-8(12(15)16)3-4-9(10)11/h3-6H,1-2H3,(H,15,16)
InChIKeyMFKPNKXXOMFMAL-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.08
Rot. Bonds2

About 3-acetyl-1-methylindole-6-carboxylic acid

3-acetyl-1-methylindole-6-carboxylic acid (PubChem CID 59337680) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-acetyl-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-methylindole-6-carboxylic acid
PubChem CID59337680
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-acetyl-1-methylindole-6-carboxylic acid
SMILESCC(=O)c1cn(C)c2cc(C(=O)O)ccc12
InChIInChI=1S/C12H11NO3/c1-7(14)10-6-13(2)11-5-8(12(15)16)3-4-9(10)11/h3-6H,1-2H3,(H,15,16)
InChIKeyMFKPNKXXOMFMAL-UHFFFAOYSA-N
XLogP2.08
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-acetyl-1-methylindole-6-carboxylic acid (CID 59337680) is 3-acetyl-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-acetyl-1-methylindole-6-carboxylic acid is CC(=O)c1cn(C)c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-acetyl-1-methylindole-6-carboxylic acid?
The InChIKey is MFKPNKXXOMFMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7(14)10-6-13(2)11-5-8(12(15)16)3-4-9(10)11/h3-6H,1-2H3,(H,15,16).
What are the key properties of 3-acetyl-1-methylindole-6-carboxylic acid?
3-acetyl-1-methylindole-6-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 59337680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).