1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole

C13H23N — CID 59689203

IUPAC1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole
SMILESCC1=C2CCCCC2N(C(C)(C)C)C1
InChIInChI=1S/C13H23N/c1-10-9-14(13(2,3)4)12-8-6-5-7-11(10)12/h12H,5-9H2,1-4H3
InChIKeyBRHGXAKQRWYLQV-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.36
Rot. Bonds

About 1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole

1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole (PubChem CID 59689203) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole
PubChem CID59689203
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole
SMILESCC1=C2CCCCC2N(C(C)(C)C)C1
InChIInChI=1S/C13H23N/c1-10-9-14(13(2,3)4)12-8-6-5-7-11(10)12/h12H,5-9H2,1-4H3
InChIKeyBRHGXAKQRWYLQV-UHFFFAOYSA-N
XLogP3.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole?
The IUPAC name of 1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole (CID 59689203) is 1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole.
What is the SMILES notation for 1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole?
The canonical SMILES for 1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole is CC1=C2CCCCC2N(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole?
The InChIKey is BRHGXAKQRWYLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-10-9-14(13(2,3)4)12-8-6-5-7-11(10)12/h12H,5-9H2,1-4H3.
What are the key properties of 1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole?
1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole has a molecular weight of 193.33 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-2,4,5,6,7,7a-hexahydroindole is sourced from PubChem (CID 59689203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).