3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid

C17H16N2O3 — CID 3051717

IUPAC3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid
SMILESCOC(c1cccnc1)c1c(C(=O)O)n(C)c2ccccc12
InChIInChI=1S/C17H16N2O3/c1-19-13-8-4-3-7-12(13)14(15(19)17(20)21)16(22-2)11-6-5-9-18-10-11/h3-10,16H,1-2H3,(H,20,21)
InChIKeyGJLYNTLZPABJPA-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.01
Rot. Bonds4

About 3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid

3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid (PubChem CID 3051717) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid
PubChem CID3051717
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid
SMILESCOC(c1cccnc1)c1c(C(=O)O)n(C)c2ccccc12
InChIInChI=1S/C17H16N2O3/c1-19-13-8-4-3-7-12(13)14(15(19)17(20)21)16(22-2)11-6-5-9-18-10-11/h3-10,16H,1-2H3,(H,20,21)
InChIKeyGJLYNTLZPABJPA-UHFFFAOYSA-N
XLogP3.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy(pyridin-3-yl)methyl]-1-methylquinolin-4-one
CID 15733015
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
3-[(R)-carboxy-(4-methylpiperazin-1-yl)methyl]-1-methylindole-2-carboxylic acid
CID 51721321
methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate
CID 11644834
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
3-[(S)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid
CID 51721136
1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid;hydrochloride
CID 69398558
2-(3,5-dimethoxyanilino)-1-(1-methylindazol-3-yl)-2-pyridin-3-ylethanone
CID 86728954
(R)-diphenylphosphoryl(pyridin-3-yl)methanol
CID 736549
(S)-diphenylphosphoryl(pyridin-3-yl)methanol
CID 736548
1-(3-methoxyphenyl)-3-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801412

Frequently Asked Questions

What is the IUPAC name of 3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid (CID 3051717) is 3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid is COC(c1cccnc1)c1c(C(=O)O)n(C)c2ccccc12.
What is the InChIKey of 3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid?
The InChIKey is GJLYNTLZPABJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-19-13-8-4-3-7-12(13)14(15(19)17(20)21)16(22-2)11-6-5-9-18-10-11/h3-10,16H,1-2H3,(H,20,21).
What are the key properties of 3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid?
3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 3051717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).