1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole

C11H15N — CID 19069129

IUPAC1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole
SMILESC1=CC2NCC3CC=CC(C1)C32
InChIInChI=1S/C11H15N/c1-3-8-4-2-6-10-11(8)9(5-1)7-12-10/h1-3,6,8-12H,4-5,7H2
InChIKeyJYBZQHZFGRYPMD-UHFFFAOYSA-N
MW161.25 g/mol
LogP1.73
Rot. Bonds

About 1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole

1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole (PubChem CID 19069129) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole.

Molecular Properties

Compound Name1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole
PubChem CID19069129
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole
SMILESC1=CC2NCC3CC=CC(C1)C32
InChIInChI=1S/C11H15N/c1-3-8-4-2-6-10-11(8)9(5-1)7-12-10/h1-3,6,8-12H,4-5,7H2
InChIKeyJYBZQHZFGRYPMD-UHFFFAOYSA-N
XLogP1.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
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 1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole?
The IUPAC name of 1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole (CID 19069129) is 1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole.
What is the SMILES notation for 1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole?
The canonical SMILES for 1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole is C1=CC2NCC3CC=CC(C1)C32.
What is the InChIKey of 1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole?
The InChIKey is JYBZQHZFGRYPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-3-8-4-2-6-10-11(8)9(5-1)7-12-10/h1-3,6,8-12H,4-5,7H2.
What are the key properties of 1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole?
1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole has a molecular weight of 161.25 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2a,3,5a,6,8a,9-octahydrobenzo[cd]indole is sourced from PubChem (CID 19069129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).