5-tert-butyl-1-methylindole-3-carboxylic acid

C14H17NO2 — CID 82278768

IUPAC5-tert-butyl-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C14H17NO2/c1-14(2,3)9-5-6-12-10(7-9)11(13(16)17)8-15(12)4/h5-8H,1-4H3,(H,16,17)
InChIKeyQILGCLDOVCKROR-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.17
Rot. Bonds1

About 5-tert-butyl-1-methylindole-3-carboxylic acid

5-tert-butyl-1-methylindole-3-carboxylic acid (PubChem CID 82278768) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 5-tert-butyl-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-methylindole-3-carboxylic acid
PubChem CID82278768
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name5-tert-butyl-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C14H17NO2/c1-14(2,3)9-5-6-12-10(7-9)11(13(16)17)8-15(12)4/h5-8H,1-4H3,(H,16,17)
InChIKeyQILGCLDOVCKROR-UHFFFAOYSA-N
XLogP3.17
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methylindole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-methylindole-3-carboxylic acid (CID 82278768) is 5-tert-butyl-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-methylindole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 5-tert-butyl-1-methylindole-3-carboxylic acid?
The InChIKey is QILGCLDOVCKROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)9-5-6-12-10(7-9)11(13(16)17)8-15(12)4/h5-8H,1-4H3,(H,16,17).
What are the key properties of 5-tert-butyl-1-methylindole-3-carboxylic acid?
5-tert-butyl-1-methylindole-3-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 82278768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).