5-methoxy-1,2-dimethylindole-3-carboxylic acid

C12H13NO3 — CID 708049

IUPAC5-methoxy-1,2-dimethylindole-3-carboxylic acid
SMILESCOc1ccc2c(c1)c(C(=O)O)c(C)n2C
InChIInChI=1S/C12H13NO3/c1-7-11(12(14)15)9-6-8(16-3)4-5-10(9)13(7)2/h4-6H,1-3H3,(H,14,15)
InChIKeyRJUBRYYKCHYVEP-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.19
Rot. Bonds2

About 5-methoxy-1,2-dimethylindole-3-carboxylic acid

5-methoxy-1,2-dimethylindole-3-carboxylic acid (PubChem CID 708049) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5-methoxy-1,2-dimethylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-1,2-dimethylindole-3-carboxylic acid
PubChem CID708049
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name5-methoxy-1,2-dimethylindole-3-carboxylic acid
SMILESCOc1ccc2c(c1)c(C(=O)O)c(C)n2C
InChIInChI=1S/C12H13NO3/c1-7-11(12(14)15)9-6-8(16-3)4-5-10(9)13(7)2/h4-6H,1-3H3,(H,14,15)
InChIKeyRJUBRYYKCHYVEP-UHFFFAOYSA-N
XLogP2.19
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Mecarbinate
CID 616236
Methyl 5-Hydroxy-1H-Indole-3-Carboxylate
CID 14144546
5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
CID 647460
1-(5-Hydroxy-2-methyl-1-phenyl-1H-indol-3-yl)ethanone
CID 781247
5-Methoxy-2-methylindole-3-acetic acid
CID 76151
Iodoindomethacin
CID 447835
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
1-Benzoyl-5-methoxy-2-methylindole-3-acetic acid
CID 4177957
Ethyl 1-benzyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 628089
ethyl 6-bromo-5-methoxy-1,2-dimethyl-1H-indole-3-carboxylate
CID 748686
1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid
CID 1082708
3-acetyl-1-(4-ethoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 1150669

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,2-dimethylindole-3-carboxylic acid?
The IUPAC name of 5-methoxy-1,2-dimethylindole-3-carboxylic acid (CID 708049) is 5-methoxy-1,2-dimethylindole-3-carboxylic acid.
What is the SMILES notation for 5-methoxy-1,2-dimethylindole-3-carboxylic acid?
The canonical SMILES for 5-methoxy-1,2-dimethylindole-3-carboxylic acid is COc1ccc2c(c1)c(C(=O)O)c(C)n2C.
What is the InChIKey of 5-methoxy-1,2-dimethylindole-3-carboxylic acid?
The InChIKey is RJUBRYYKCHYVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-11(12(14)15)9-6-8(16-3)4-5-10(9)13(7)2/h4-6H,1-3H3,(H,14,15).
What are the key properties of 5-methoxy-1,2-dimethylindole-3-carboxylic acid?
5-methoxy-1,2-dimethylindole-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,2-dimethylindole-3-carboxylic acid is sourced from PubChem (CID 708049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).