6-tert-butyl-1H-indole-2-carboxylic acid

C13H15NO2 — CID 5172468

IUPAC6-tert-butyl-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C13H15NO2/c1-13(2,3)9-5-4-8-6-11(12(15)16)14-10(8)7-9/h4-7,14H,1-3H3,(H,15,16)
InChIKeyLDUYCWKFEAHQRF-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.16
Rot. Bonds1

About 6-tert-butyl-1H-indole-2-carboxylic acid

6-tert-butyl-1H-indole-2-carboxylic acid (PubChem CID 5172468) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 6-tert-butyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-1H-indole-2-carboxylic acid
PubChem CID5172468
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name6-tert-butyl-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C13H15NO2/c1-13(2,3)9-5-4-8-6-11(12(15)16)14-10(8)7-9/h4-7,14H,1-3H3,(H,15,16)
InChIKeyLDUYCWKFEAHQRF-UHFFFAOYSA-N
XLogP3.16
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane
CID 142426033
6-(dimethylamino)-1H-indole-2-carboxylic acid;hydrochloride
CID 17389553
ethane;1H-indole-2-carboxylic acid
CID 91052830
2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 120702552
pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate
CID 166182926
6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid
CID 39232374
6-sulfamoyl-1H-indole-2-carboxylic acid
CID 66925507
6-cyclopropyl-1H-indole-2-carboxylic acid
CID 79983056
6-tert-butyl-N-(3-ethoxypropyl)-1H-indole-2-carboxamide
CID 36995777
6-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid
CID 168510073
6-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylic acid
CID 132843535
[4-(6-tert-butyl-1H-indole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55597997

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-indole-2-carboxylic acid?
The IUPAC name of 6-tert-butyl-1H-indole-2-carboxylic acid (CID 5172468) is 6-tert-butyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-tert-butyl-1H-indole-2-carboxylic acid is CC(C)(C)c1ccc2cc(C(=O)O)[nH]c2c1.
What is the InChIKey of 6-tert-butyl-1H-indole-2-carboxylic acid?
The InChIKey is LDUYCWKFEAHQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)9-5-4-8-6-11(12(15)16)14-10(8)7-9/h4-7,14H,1-3H3,(H,15,16).
What are the key properties of 6-tert-butyl-1H-indole-2-carboxylic acid?
6-tert-butyl-1H-indole-2-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 5172468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).