tert-butyl 6-tert-butyl-1H-indole-3-carboxylate

C17H23NO2 — CID 70065899

IUPACtert-butyl 6-tert-butyl-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c[nH]c2cc(C(C)(C)C)ccc12
InChIInChI=1S/C17H23NO2/c1-16(2,3)11-7-8-12-13(10-18-14(12)9-11)15(19)20-17(4,5)6/h7-10,18H,1-6H3
InChIKeyGGQXXOAJMMGONJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.42
Rot. Bonds1

About tert-butyl 6-tert-butyl-1H-indole-3-carboxylate

tert-butyl 6-tert-butyl-1H-indole-3-carboxylate (PubChem CID 70065899) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl 6-tert-butyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-tert-butyl-1H-indole-3-carboxylate
PubChem CID70065899
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nametert-butyl 6-tert-butyl-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c[nH]c2cc(C(C)(C)C)ccc12
InChIInChI=1S/C17H23NO2/c1-16(2,3)11-7-8-12-13(10-18-14(12)9-11)15(19)20-17(4,5)6/h7-10,18H,1-6H3
InChIKeyGGQXXOAJMMGONJ-UHFFFAOYSA-N
XLogP4.42
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 5-iodo-1H-indole-3-carboxylate
CID 69020976
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 11818094
tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate
CID 174611063
2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid
CID 82497815
tert-butyl 1H-indole-4-carboxylate
CID 11206721
methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 82667620
tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate
CID 15073223
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
2-methoxyethyl 6-amino-1H-indole-3-carboxylate
CID 61309847
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate
CID 546774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-tert-butyl-1H-indole-3-carboxylate?
The IUPAC name of tert-butyl 6-tert-butyl-1H-indole-3-carboxylate (CID 70065899) is tert-butyl 6-tert-butyl-1H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl 6-tert-butyl-1H-indole-3-carboxylate?
The canonical SMILES for tert-butyl 6-tert-butyl-1H-indole-3-carboxylate is CC(C)(C)OC(=O)c1c[nH]c2cc(C(C)(C)C)ccc12.
What is the InChIKey of tert-butyl 6-tert-butyl-1H-indole-3-carboxylate?
The InChIKey is GGQXXOAJMMGONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-16(2,3)11-7-8-12-13(10-18-14(12)9-11)15(19)20-17(4,5)6/h7-10,18H,1-6H3.
What are the key properties of tert-butyl 6-tert-butyl-1H-indole-3-carboxylate?
tert-butyl 6-tert-butyl-1H-indole-3-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-tert-butyl-1H-indole-3-carboxylate is sourced from PubChem (CID 70065899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).