3-acetyl-1,2-dimethylindole-4-carboxylic acid

C13H13NO3 — CID 83947145

IUPAC3-acetyl-1,2-dimethylindole-4-carboxylic acid
SMILESCC(=O)c1c(C)n(C)c2cccc(C(=O)O)c12
InChIInChI=1S/C13H13NO3/c1-7-11(8(2)15)12-9(13(16)17)5-4-6-10(12)14(7)3/h4-6H,1-3H3,(H,16,17)
InChIKeyKWRAMJXKQYPRHK-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.39
Rot. Bonds2

About 3-acetyl-1,2-dimethylindole-4-carboxylic acid

3-acetyl-1,2-dimethylindole-4-carboxylic acid (PubChem CID 83947145) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-acetyl-1,2-dimethylindole-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1,2-dimethylindole-4-carboxylic acid
PubChem CID83947145
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-acetyl-1,2-dimethylindole-4-carboxylic acid
SMILESCC(=O)c1c(C)n(C)c2cccc(C(=O)O)c12
InChIInChI=1S/C13H13NO3/c1-7-11(8(2)15)12-9(13(16)17)5-4-6-10(12)14(7)3/h4-6H,1-3H3,(H,16,17)
InChIKeyKWRAMJXKQYPRHK-UHFFFAOYSA-N
XLogP2.39
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-3-methylbenzoic acid
CID 23423450
2-(4-carboxy-1-methylbenzimidazol-2-yl)-1-methylbenzimidazole-4-carboxylic acid;platinum
CID 91868096
1-(3-aminopropyl)-3-methylindole-4-carboxylic acid
CID 83945721
5-(4-chloro-1,2-dimethylindol-3-yl)-1-methylpyrazole-4-carboxylic acid
CID 115109214
3-acetyl-2-fluorobenzoic acid
CID 83410719
1,2,3-trimethylindole-7-carboxylic acid
CID 83963607
1-butan-2-yl-3-methylindole-4-carboxylic acid
CID 123148574
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
CID 83964043
3-butyl-1-ethyl-2-methylindole-4-carboxylic acid
CID 83963981
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
CID 83964053

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,2-dimethylindole-4-carboxylic acid?
The IUPAC name of 3-acetyl-1,2-dimethylindole-4-carboxylic acid (CID 83947145) is 3-acetyl-1,2-dimethylindole-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-1,2-dimethylindole-4-carboxylic acid?
The canonical SMILES for 3-acetyl-1,2-dimethylindole-4-carboxylic acid is CC(=O)c1c(C)n(C)c2cccc(C(=O)O)c12.
What is the InChIKey of 3-acetyl-1,2-dimethylindole-4-carboxylic acid?
The InChIKey is KWRAMJXKQYPRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7-11(8(2)15)12-9(13(16)17)5-4-6-10(12)14(7)3/h4-6H,1-3H3,(H,16,17).
What are the key properties of 3-acetyl-1,2-dimethylindole-4-carboxylic acid?
3-acetyl-1,2-dimethylindole-4-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,2-dimethylindole-4-carboxylic acid is sourced from PubChem (CID 83947145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).