2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole

C16H27N — CID 163908797

IUPAC2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole
SMILESCC(C)(C)C1=NC2=C(CCC(C(C)(C)C)C2)C1
InChIInChI=1S/C16H27N/c1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12/h12H,7-10H2,1-6H3
InChIKeyGPZXSBIUWLWRAC-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.98
Rot. Bonds

About 2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole

2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole (PubChem CID 163908797) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole.

Molecular Properties

Compound Name2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole
PubChem CID163908797
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole
SMILESCC(C)(C)C1=NC2=C(CCC(C(C)(C)C)C2)C1
InChIInChI=1S/C16H27N/c1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12/h12H,7-10H2,1-6H3
InChIKeyGPZXSBIUWLWRAC-UHFFFAOYSA-N
XLogP4.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,3-Tetramethyl-4,5,6,7-tetrahydroindol-1-ium
CID 21043312
2-propan-2-yl-4,5,6,7-tetrahydro-3H-indole
CID 58032103
2,6-Di(propan-2-yl)-3,4,7,8-tetrahydropyrrolo[2,3-f]indole
CID 58315943
3,3,4,4-Tetramethyl-2-propan-2-yl-5-propan-2-ylidenepyrrole
CID 58795703
15,16-Dimethyl-14-azabicyclo[11.3.0]hexadeca-1(13),14-diene
CID 70828298
15-Ethyl-16-methyl-14-azabicyclo[11.3.0]hexadeca-1(13),14-diene
CID 70828426
2,3,3,4,5,6-Hexamethyl-2-pentylpyridine
CID 89531805
2,3,4,4,5,6-Hexamethyl-3-pentylpyridine
CID 89531806
3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole
CID 90310491
3,3-Dimethyl-2-(3-methylhexan-2-yl)-5,6-dihydroindole
CID 123267246
2-butan-2-yl-3,4,6,7-tetramethyl-4,5,6,7,8,9-hexahydro-3H-cyclohepta[b]pyridine
CID 123916826
2-Tert-butyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrole
CID 153455708

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole?
The IUPAC name of 2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole (CID 163908797) is 2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole.
What is the SMILES notation for 2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole?
The canonical SMILES for 2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole is CC(C)(C)C1=NC2=C(CCC(C(C)(C)C)C2)C1.
What is the InChIKey of 2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole?
The InChIKey is GPZXSBIUWLWRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12/h12H,7-10H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole?
2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole has a molecular weight of 233.40 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4,5,6,7-tetrahydro-3H-indole is sourced from PubChem (CID 163908797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).