3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid

C13H13NO4 — CID 84632711

IUPAC3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid
SMILESCOc1ccc2c(C(C)=O)c(C(=O)O)n(C)c2c1
InChIInChI=1S/C13H13NO4/c1-7(15)11-9-5-4-8(18-3)6-10(9)14(2)12(11)13(16)17/h4-6H,1-3H3,(H,16,17)
InChIKeyWQFTYUKGSAIHPP-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.09
Rot. Bonds3

About 3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid

3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid (PubChem CID 84632711) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid
PubChem CID84632711
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid
SMILESCOc1ccc2c(C(C)=O)c(C(=O)O)n(C)c2c1
InChIInChI=1S/C13H13NO4/c1-7(15)11-9-5-4-8(18-3)6-10(9)14(2)12(11)13(16)17/h4-6H,1-3H3,(H,16,17)
InChIKeyWQFTYUKGSAIHPP-UHFFFAOYSA-N
XLogP2.09
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxy-1,2-dimethylindole-3-carboxamide
CID 71165672
3-fluoro-5-methoxy-1-methylindole-2-carboxylic acid
CID 83853725
7-methoxy-1-methyl-4-oxoquinoline-2-carboxylic acid
CID 82243051
methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate
CID 4777747
3,4,7-trimethoxy-1-methylquinolin-2-one
CID 20676861
6-methoxy-1,2-dimethyl-N-(2-methylpropyl)indole-3-carboxamide
CID 20767927
6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53208710
3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
CID 53208695
6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid
CID 84646920
CID 88880986
CID 88880986
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
CID 53208702
3,8-dimethoxy-5-methylphenanthridin-6-one
CID 164597930

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid (CID 84632711) is 3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid is COc1ccc2c(C(C)=O)c(C(=O)O)n(C)c2c1.
What is the InChIKey of 3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid?
The InChIKey is WQFTYUKGSAIHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-7(15)11-9-5-4-8(18-3)6-10(9)14(2)12(11)13(16)17/h4-6H,1-3H3,(H,16,17).
What are the key properties of 3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid?
3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 84632711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).