1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid

C17H23NO2 — CID 83964747

IUPAC1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid
SMILESCCCCn1c(C)c(CC)c2ccc(C)c(C(=O)O)c21
InChIInChI=1S/C17H23NO2/c1-5-7-10-18-12(4)13(6-2)14-9-8-11(3)15(16(14)18)17(19)20/h8-9H,5-7,10H2,1-4H3,(H,19,20)
InChIKeyUQHXGXGOIIZGEK-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.32
Rot. Bonds5

About 1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid

1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid (PubChem CID 83964747) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid
PubChem CID83964747
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid
SMILESCCCCn1c(C)c(CC)c2ccc(C)c(C(=O)O)c21
InChIInChI=1S/C17H23NO2/c1-5-7-10-18-12(4)13(6-2)14-9-8-11(3)15(16(14)18)17(19)20/h8-9H,5-7,10H2,1-4H3,(H,19,20)
InChIKeyUQHXGXGOIIZGEK-UHFFFAOYSA-N
XLogP4.32
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.32
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-butyl-2,3,6-trimethylindole-7-carboxylic acid
CID 83964750
1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid
CID 83964774
1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964764
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964701
3-(2-aminoethyl)-1-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964766
1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid
CID 83964760
1,3-dibutyl-6-methylindole-7-carboxylic acid
CID 83946379
1-ethyl-3-formyl-2,6-dimethylindole-7-carboxylic acid
CID 83947324
1-(3-aminopropyl)-3-ethyl-2-methylindole-7-carboxylic acid
CID 83963664
1-ethyl-3,6-dimethylindole-7-carboxylic acid
CID 83946322
1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347
1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid
CID 83946407

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid?
The IUPAC name of 1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid (CID 83964747) is 1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid.
What is the SMILES notation for 1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid?
The canonical SMILES for 1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid is CCCCn1c(C)c(CC)c2ccc(C)c(C(=O)O)c21.
What is the InChIKey of 1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid?
The InChIKey is UQHXGXGOIIZGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-7-10-18-12(4)13(6-2)14-9-8-11(3)15(16(14)18)17(19)20/h8-9H,5-7,10H2,1-4H3,(H,19,20).
What are the key properties of 1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid?
1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid is sourced from PubChem (CID 83964747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).