1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid

C13H15NO3 — CID 83947394

IUPAC1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid
SMILESCc1cc2c(C(=O)O)cn(CCO)c2cc1C
InChIInChI=1S/C13H15NO3/c1-8-5-10-11(13(16)17)7-14(3-4-15)12(10)6-9(8)2/h5-7,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyBSBNKJTVVJCFCZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.95
Rot. Bonds3

About 1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid

1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid (PubChem CID 83947394) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid
PubChem CID83947394
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid
SMILESCc1cc2c(C(=O)O)cn(CCO)c2cc1C
InChIInChI=1S/C13H15NO3/c1-8-5-10-11(13(16)17)7-14(3-4-15)12(10)6-9(8)2/h5-7,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyBSBNKJTVVJCFCZ-UHFFFAOYSA-N
XLogP1.95
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947015
3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
CID 83963392
1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid
CID 83947486
1-[6-chloro-1-(2-hydroxyethyl)-5-methylindol-3-yl]ethanone
CID 83947416
3-(3-aminopropyl)-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
CID 83963394
1-(2-hydroxyethyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946955
methyl 6-chloro-1-(2-hydroxyethyl)-5-methylindole-3-carboxylate
CID 83947420
3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947017
5,6-dimethoxy-1-(2-methoxyethyl)indole-3-carboxylic acid
CID 66973768
1-(2-hydroxyethyl)-3-methylindole-5-carboxylic acid
CID 83963535
1,6,7-trimethyl-2-oxoquinoline-4-carboxylic acid
CID 82184260
3-formyl-5-methyl-1-propylindole-6-carboxylic acid
CID 83947002

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid (CID 83947394) is 1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid is Cc1cc2c(C(=O)O)cn(CCO)c2cc1C.
What is the InChIKey of 1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid?
The InChIKey is BSBNKJTVVJCFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-5-10-11(13(16)17)7-14(3-4-15)12(10)6-9(8)2/h5-7,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid?
1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid is sourced from PubChem (CID 83947394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).