3-acetyl-1,4,7-trimethylindole-2-carboxylic acid

C14H15NO3 — CID 84631873

IUPAC3-acetyl-1,4,7-trimethylindole-2-carboxylic acid
SMILESCC(=O)c1c(C(=O)O)n(C)c2c(C)ccc(C)c12
InChIInChI=1S/C14H15NO3/c1-7-5-6-8(2)12-10(7)11(9(3)16)13(14(17)18)15(12)4/h5-6H,1-4H3,(H,17,18)
InChIKeyCYFPLZLQLYWHDG-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.70
Rot. Bonds2

About 3-acetyl-1,4,7-trimethylindole-2-carboxylic acid

3-acetyl-1,4,7-trimethylindole-2-carboxylic acid (PubChem CID 84631873) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-acetyl-1,4,7-trimethylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1,4,7-trimethylindole-2-carboxylic acid
PubChem CID84631873
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-acetyl-1,4,7-trimethylindole-2-carboxylic acid
SMILESCC(=O)c1c(C(=O)O)n(C)c2c(C)ccc(C)c12
InChIInChI=1S/C14H15NO3/c1-7-5-6-8(2)12-10(7)11(9(3)16)13(14(17)18)15(12)4/h5-6H,1-4H3,(H,17,18)
InChIKeyCYFPLZLQLYWHDG-UHFFFAOYSA-N
XLogP2.70
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-acetyl-1,4,7-trimethylindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-methoxy-1,2,4-trimethylindol-3-yl)ethanone
CID 82495458
1,5,8-trimethyl-2-oxo-4-propan-2-ylquinoline-3-carboxylic acid
CID 84641926
3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid
CID 84626563
1,3,4,5,6,7-hexamethylindole-2-carboxylic acid
CID 18735240
3-bromo-1,4-dimethylindole-2-carboxylic acid
CID 115049841
3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid
CID 84632711
3-acetyl-1,2-dimethylindole-4-carboxylic acid
CID 83947145
ethane;1-(2,3,6-trimethylphenyl)ethanone
CID 155747845
1-(2-fluoro-3,6-dimethylphenyl)ethanone
CID 84765074
2-acetyl-3-methylbenzoic acid
CID 23423450
3-(2,3,4,7-tetramethylindol-1-yl)propanoic acid
CID 82497937
7-fluoro-1,3-dimethylindole-2-carboxylic acid
CID 82492326

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,4,7-trimethylindole-2-carboxylic acid?
The IUPAC name of 3-acetyl-1,4,7-trimethylindole-2-carboxylic acid (CID 84631873) is 3-acetyl-1,4,7-trimethylindole-2-carboxylic acid.
What is the SMILES notation for 3-acetyl-1,4,7-trimethylindole-2-carboxylic acid?
The canonical SMILES for 3-acetyl-1,4,7-trimethylindole-2-carboxylic acid is CC(=O)c1c(C(=O)O)n(C)c2c(C)ccc(C)c12.
What is the InChIKey of 3-acetyl-1,4,7-trimethylindole-2-carboxylic acid?
The InChIKey is CYFPLZLQLYWHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-7-5-6-8(2)12-10(7)11(9(3)16)13(14(17)18)15(12)4/h5-6H,1-4H3,(H,17,18).
What are the key properties of 3-acetyl-1,4,7-trimethylindole-2-carboxylic acid?
3-acetyl-1,4,7-trimethylindole-2-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,4,7-trimethylindole-2-carboxylic acid is sourced from PubChem (CID 84631873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).