3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid

C12H11NO4 — CID 84627395

IUPAC3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid
SMILESCOc1cc(C)c2[nH]c(C(=O)O)c(C=O)c2c1
InChIInChI=1S/C12H11NO4/c1-6-3-7(17-2)4-8-9(5-14)11(12(15)16)13-10(6)8/h3-5,13H,1-2H3,(H,15,16)
InChIKeyWKQWEJLIGAWDGZ-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.00
Rot. Bonds3

About 3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid

3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid (PubChem CID 84627395) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid
PubChem CID84627395
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid
SMILESCOc1cc(C)c2[nH]c(C(=O)O)c(C=O)c2c1
InChIInChI=1S/C12H11NO4/c1-6-3-7(17-2)4-8-9(5-14)11(12(15)16)13-10(6)8/h3-5,13H,1-2H3,(H,15,16)
InChIKeyWKQWEJLIGAWDGZ-UHFFFAOYSA-N
XLogP2.00
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-7-methyl-2H-indazole-3-carboxylic acid
CID 24729297
2-hydroxy-4-methoxy-6-methylbenzaldehyde
CID 596815
ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate
CID 4023028
2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylic acid
CID 10944306
2-(6-methoxy-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)acetic acid
CID 84641954
6-methoxy-8-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
CID 84637748
2-[5-methoxy-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5207147
3-(5-methoxy-3,7-dimethyl-1H-indol-2-yl)butanoic acid
CID 84638582
2-(5-methoxy-7-methyl-1H-indol-3-yl)-2-oxoacetic acid
CID 82495967
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
5-methoxy-3,7-dimethyl-1H-indole
CID 82490544
2-[5-methoxy-7-methyl-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3914330

Frequently Asked Questions

What is the IUPAC name of 3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid (CID 84627395) is 3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid is COc1cc(C)c2[nH]c(C(=O)O)c(C=O)c2c1.
What is the InChIKey of 3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid?
The InChIKey is WKQWEJLIGAWDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-6-3-7(17-2)4-8-9(5-14)11(12(15)16)13-10(6)8/h3-5,13H,1-2H3,(H,15,16).
What are the key properties of 3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid?
3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-methoxy-7-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 84627395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).