6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole

C17H17N — CID 174553279

IUPAC6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole
SMILESCc1c2cccc1C2.Cn1ccc2ccccc21
InChIInChI=1S/C9H9N.C8H8/c1-10-7-6-8-4-2-3-5-9(8)10;1-6-7-3-2-4-8(6)5-7/h2-7H,1H3;2-4H,5H2,1H3
InChIKeyVTWGXMNTVYGDMH-UHFFFAOYSA-N
MW235.33 g/mol
LogP4.08
Rot. Bonds

About 6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole

6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole (PubChem CID 174553279) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole.

Molecular Properties

Compound Name6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole
PubChem CID174553279
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole
SMILESCc1c2cccc1C2.Cn1ccc2ccccc21
InChIInChI=1S/C9H9N.C8H8/c1-10-7-6-8-4-2-3-5-9(8)10;1-6-7-3-2-4-8(6)5-7/h2-7H,1H3;2-4H,5H2,1H3
InChIKeyVTWGXMNTVYGDMH-UHFFFAOYSA-N
XLogP4.08
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole?
The IUPAC name of 6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole (CID 174553279) is 6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole.
What is the SMILES notation for 6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole?
The canonical SMILES for 6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole is Cc1c2cccc1C2.Cn1ccc2ccccc21.
What is the InChIKey of 6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole?
The InChIKey is VTWGXMNTVYGDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C8H8/c1-10-7-6-8-4-2-3-5-9(8)10;1-6-7-3-2-4-8(6)5-7/h2-7H,1H3;2-4H,5H2,1H3.
What are the key properties of 6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole?
6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole has a molecular weight of 235.33 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylbicyclo[3.1.1]hepta-1(6),2,4-triene;1-methylindole is sourced from PubChem (CID 174553279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).