3,3a,4,5,6,7-hexahydro-2H-indole

C8H13N — CID 579465

IUPAC3,3a,4,5,6,7-hexahydro-2H-indole
SMILESC1CCC2CCN=C2C1
InChIInChI=1S/C8H13N/c1-2-4-8-7(3-1)5-6-9-8/h7H,1-6H2
InChIKeyIEWMLMIWOUFWAP-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.02
Rot. Bonds

About 3,3a,4,5,6,7-hexahydro-2H-indole

3,3a,4,5,6,7-hexahydro-2H-indole (PubChem CID 579465) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3,3a,4,5,6,7-hexahydro-2H-indole.

Molecular Properties

Compound Name3,3a,4,5,6,7-hexahydro-2H-indole
PubChem CID579465
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3,3a,4,5,6,7-hexahydro-2H-indole
SMILESC1CCC2CCN=C2C1
InChIInChI=1S/C8H13N/c1-2-4-8-7(3-1)5-6-9-8/h7H,1-6H2
InChIKeyIEWMLMIWOUFWAP-UHFFFAOYSA-N
XLogP2.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,7-hexahydro-2H-indole?
The IUPAC name of 3,3a,4,5,6,7-hexahydro-2H-indole (CID 579465) is 3,3a,4,5,6,7-hexahydro-2H-indole.
What is the SMILES notation for 3,3a,4,5,6,7-hexahydro-2H-indole?
The canonical SMILES for 3,3a,4,5,6,7-hexahydro-2H-indole is C1CCC2CCN=C2C1.
What is the InChIKey of 3,3a,4,5,6,7-hexahydro-2H-indole?
The InChIKey is IEWMLMIWOUFWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-2-4-8-7(3-1)5-6-9-8/h7H,1-6H2.
What are the key properties of 3,3a,4,5,6,7-hexahydro-2H-indole?
3,3a,4,5,6,7-hexahydro-2H-indole has a molecular weight of 123.20 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,7-hexahydro-2H-indole is sourced from PubChem (CID 579465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).