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

C12H21N — CID 58226890

IUPAC5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCC(C)(C)C1CCC2NC=CC2C1
InChIInChI=1S/C12H21N/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11/h6-7,9-11,13H,4-5,8H2,1-3H3
InChIKeyFJEFAIIDLLAGKD-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.93
Rot. Bonds

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

5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 58226890) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID58226890
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCC(C)(C)C1CCC2NC=CC2C1
InChIInChI=1S/C12H21N/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11/h6-7,9-11,13H,4-5,8H2,1-3H3
InChIKeyFJEFAIIDLLAGKD-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 58226890) is 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole is CC(C)(C)C1CCC2NC=CC2C1.
What is the InChIKey of 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is FJEFAIIDLLAGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11/h6-7,9-11,13H,4-5,8H2,1-3H3.
What are the key properties of 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 179.31 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 58226890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).