3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid

C13H15NO4 — CID 21231109

IUPAC3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid
SMILESCOC(OC)c1c(C)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C13H15NO4/c1-7-11(13(17-2)18-3)9-6-8(12(15)16)4-5-10(9)14-7/h4-6,13-14H,1-3H3,(H,15,16)
InChIKeyMISYKZFPYSNNGM-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.47
Rot. Bonds4

About 3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid

3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid (PubChem CID 21231109) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid
PubChem CID21231109
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid
SMILESCOC(OC)c1c(C)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C13H15NO4/c1-7-11(13(17-2)18-3)9-6-8(12(15)16)4-5-10(9)14-7/h4-6,13-14H,1-3H3,(H,15,16)
InChIKeyMISYKZFPYSNNGM-UHFFFAOYSA-N
XLogP2.47
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethoxymethyl)-3-hydroxybenzoic acid
CID 174492411
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951
3-acetyl-2-methyl-1H-indole-6-carboxylic acid
CID 105470655
butane;6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid
CID 121473005
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid
CID 83886993
7-fluoro-9-oxo-10H-acridine-2-carboxylic acid
CID 75478956
2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride
CID 57137228
3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid
CID 23474692
3-(5-hydroxy-2-methyl-1H-indol-3-yl)-1H-indole-5-carboxylic acid
CID 59364271
2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
CID 21191839
4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid
CID 110453404

Frequently Asked Questions

What is the IUPAC name of 3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid (CID 21231109) is 3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid is COC(OC)c1c(C)[nH]c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid?
The InChIKey is MISYKZFPYSNNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-7-11(13(17-2)18-3)9-6-8(12(15)16)4-5-10(9)14-7/h4-6,13-14H,1-3H3,(H,15,16).
What are the key properties of 3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid?
3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethoxymethyl)-2-methyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 21231109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).