3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole

C12H21N — CID 20744138

IUPAC3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCC(C)(C)C1=CNC2CCCCC12
InChIInChI=1S/C12H21N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h8-9,11,13H,4-7H2,1-3H3
InChIKeyDMXDOUAWVUYNFP-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.08
Rot. Bonds

About 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole

3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 20744138) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID20744138
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCC(C)(C)C1=CNC2CCCCC12
InChIInChI=1S/C12H21N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h8-9,11,13H,4-7H2,1-3H3
InChIKeyDMXDOUAWVUYNFP-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 20744138) is 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole is CC(C)(C)C1=CNC2CCCCC12.
What is the InChIKey of 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is DMXDOUAWVUYNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h8-9,11,13H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 179.31 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 20744138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).