3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid

C13H15NO2 — CID 84622566

IUPAC3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c2c(C)c(C)ccc12
InChIInChI=1S/C13H15NO2/c1-4-9-10-6-5-7(2)8(3)11(10)14-12(9)13(15)16/h5-6,14H,4H2,1-3H3,(H,15,16)
InChIKeyRQVZANZMFYAUMJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.05
Rot. Bonds2

About 3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid

3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid (PubChem CID 84622566) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid
PubChem CID84622566
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c2c(C)c(C)ccc12
InChIInChI=1S/C13H15NO2/c1-4-9-10-6-5-7(2)8(3)11(10)14-12(9)13(15)16/h5-6,14H,4H2,1-3H3,(H,15,16)
InChIKeyRQVZANZMFYAUMJ-UHFFFAOYSA-N
XLogP3.05
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,6,7-trimethyl-1H-indole-2-carboxylic acid
CID 21239696
3-ethyl-7-fluoro-1H-indole-2-carboxylic acid
CID 84620839
7-chloro-3-ethyl-1H-indole-2-carboxylic acid
CID 84624480
3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
CID 44718909
3,7-dimethyl-1H-indole-2-carboxylic acid;ethane
CID 145321259
4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid
CID 84626604
3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid
CID 84740939
1-(3,7-diethyl-1H-indol-2-yl)ethanone
CID 21239672
3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid
CID 84626563
3-ethyl-4,6-dimethyl-1H-indole-2-carboxylic acid
CID 84622568

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid (CID 84622566) is 3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid is CCc1c(C(=O)O)[nH]c2c(C)c(C)ccc12.
What is the InChIKey of 3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid?
The InChIKey is RQVZANZMFYAUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-9-10-6-5-7(2)8(3)11(10)14-12(9)13(15)16/h5-6,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid?
3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 84622566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).