6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

C8H14BrN — CID 44558428

IUPAC6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESBrC1CCC2CCNC2C1
InChIInChI=1S/C8H14BrN/c9-7-2-1-6-3-4-10-8(6)5-7/h6-8,10H,1-5H2
InChIKeyOOANOUSVVFETTH-UHFFFAOYSA-N
MW204.11 g/mol
LogP1.91
Rot. Bonds

About 6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (PubChem CID 44558428) has the molecular formula C8H14BrN and a molecular weight of 204.11 g/mol. Its IUPAC name is 6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.

Molecular Properties

Compound Name6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
PubChem CID44558428
Molecular FormulaC8H14BrN
Molecular Weight204.11 g/mol
Exact Mass203.03
IUPAC Name6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESBrC1CCC2CCNC2C1
InChIInChI=1S/C8H14BrN/c9-7-2-1-6-3-4-10-8(6)5-7/h6-8,10H,1-5H2
InChIKeyOOANOUSVVFETTH-UHFFFAOYSA-N
XLogP1.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.11
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The IUPAC name of 6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (CID 44558428) is 6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.
What is the SMILES notation for 6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The canonical SMILES for 6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is BrC1CCC2CCNC2C1.
What is the InChIKey of 6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The InChIKey is OOANOUSVVFETTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN/c9-7-2-1-6-3-4-10-8(6)5-7/h6-8,10H,1-5H2.
What are the key properties of 6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole has a molecular weight of 204.11 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is sourced from PubChem (CID 44558428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).