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

C13H15NO2 — CID 608826

IUPAC1-ethyl-2,3-dimethylindole-5-carboxylic acid
SMILESCCn1c(C)c(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H15NO2/c1-4-14-9(3)8(2)11-7-10(13(15)16)5-6-12(11)14/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyJBWZIRYKBWGONS-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.98
Rot. Bonds2

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

1-ethyl-2,3-dimethylindole-5-carboxylic acid (PubChem CID 608826) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-ethyl-2,3-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2,3-dimethylindole-5-carboxylic acid
PubChem CID608826
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-ethyl-2,3-dimethylindole-5-carboxylic acid
SMILESCCn1c(C)c(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H15NO2/c1-4-14-9(3)8(2)11-7-10(13(15)16)5-6-12(11)14/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyJBWZIRYKBWGONS-UHFFFAOYSA-N
XLogP2.98
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid
CID 62309566
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225
2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid
CID 115942933
(1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone
CID 5015099
9-ethylcarbazole-3-carboxylic acid
CID 4912869
2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid
CID 29267362
9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid
CID 59331093
2,3-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944287
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
[4-(4-chlorophenyl)piperazin-1-yl]-(1-ethyl-2,3-dimethylindol-5-yl)methanone
CID 95754456
1-ethyl-2,3-dimethyl-N-(4-phenylbutan-2-yl)indole-5-carboxamide
CID 20940085
2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid
CID 65162686

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2,3-dimethylindole-5-carboxylic acid (CID 608826) is 1-ethyl-2,3-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2,3-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2,3-dimethylindole-5-carboxylic acid is CCn1c(C)c(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2,3-dimethylindole-5-carboxylic acid?
The InChIKey is JBWZIRYKBWGONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-14-9(3)8(2)11-7-10(13(15)16)5-6-12(11)14/h5-7H,4H2,1-3H3,(H,15,16).
What are the key properties of 1-ethyl-2,3-dimethylindole-5-carboxylic acid?
1-ethyl-2,3-dimethylindole-5-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 608826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).