1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole

C11H21N — CID 118670956

IUPAC1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole
SMILESCN1CCC2(C)CCCCC12C
InChIInChI=1S/C11H21N/c1-10-6-4-5-7-11(10,2)12(3)9-8-10/h4-9H2,1-3H3
InChIKeyKEZQYFHXPNGUHZ-UHFFFAOYSA-N
MW167.30 g/mol
LogP2.66
Rot. Bonds

About 1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole

1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole (PubChem CID 118670956) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole.

Molecular Properties

Compound Name1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole
PubChem CID118670956
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole
SMILESCN1CCC2(C)CCCCC12C
InChIInChI=1S/C11H21N/c1-10-6-4-5-7-11(10,2)12(3)9-8-10/h4-9H2,1-3H3
InChIKeyKEZQYFHXPNGUHZ-UHFFFAOYSA-N
XLogP2.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole?
The IUPAC name of 1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole (CID 118670956) is 1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole.
What is the SMILES notation for 1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole?
The canonical SMILES for 1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole is CN1CCC2(C)CCCCC12C.
What is the InChIKey of 1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole?
The InChIKey is KEZQYFHXPNGUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-10-6-4-5-7-11(10,2)12(3)9-8-10/h4-9H2,1-3H3.
What are the key properties of 1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole?
1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole has a molecular weight of 167.30 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole is sourced from PubChem (CID 118670956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).