3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid

C13H13NO3 — CID 84626563

IUPAC3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid
SMILESCC(=O)c1c(C(=O)O)[nH]c2c(C)ccc(C)c12
InChIInChI=1S/C13H13NO3/c1-6-4-5-7(2)11-9(6)10(8(3)15)12(14-11)13(16)17/h4-5,14H,1-3H3,(H,16,17)
InChIKeyIHZJGZRUUILBMJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.69
Rot. Bonds2

About 3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid

3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid (PubChem CID 84626563) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid
PubChem CID84626563
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid
SMILESCC(=O)c1c(C(=O)O)[nH]c2c(C)ccc(C)c12
InChIInChI=1S/C13H13NO3/c1-6-4-5-7(2)11-9(6)10(8(3)15)12(14-11)13(16)17/h4-5,14H,1-3H3,(H,16,17)
InChIKeyIHZJGZRUUILBMJ-UHFFFAOYSA-N
XLogP2.69
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid (CID 84626563) is 3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid is CC(=O)c1c(C(=O)O)[nH]c2c(C)ccc(C)c12.
What is the InChIKey of 3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid?
The InChIKey is IHZJGZRUUILBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-6-4-5-7(2)11-9(6)10(8(3)15)12(14-11)13(16)17/h4-5,14H,1-3H3,(H,16,17).
What are the key properties of 3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid?
3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 84626563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).