3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole

C9H16BrN — CID 165465881

IUPAC3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole
SMILESBrCC12CCCCC1NCC2
InChIInChI=1S/C9H16BrN/c10-7-9-4-2-1-3-8(9)11-6-5-9/h8,11H,1-7H2
InChIKeyQWTZQKYCOZBXGT-UHFFFAOYSA-N
MW218.14 g/mol
LogP2.30
Rot. Bonds1

About 3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole

3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole (PubChem CID 165465881) has the molecular formula C9H16BrN and a molecular weight of 218.14 g/mol. Its IUPAC name is 3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole
PubChem CID165465881
Molecular FormulaC9H16BrN
Molecular Weight218.14 g/mol
Exact Mass217.05
IUPAC Name3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole
SMILESBrCC12CCCCC1NCC2
InChIInChI=1S/C9H16BrN/c10-7-9-4-2-1-3-8(9)11-6-5-9/h8,11H,1-7H2
InChIKeyQWTZQKYCOZBXGT-UHFFFAOYSA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methanol
CID 124667692
4a-(2-methylpropyl)-1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 165153694
(4aS,8aS)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-quinoline
CID 71362985
N,N-dimethyl-2-(1-pyrrolidin-2-ylcyclobutyl)ethanamine
CID 83908015
2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-3a-ol
CID 83669929
[1-(bromomethyl)cyclopentyl]methylsulfanylcyclohexane
CID 65001405
[1-(bromomethyl)cyclopentyl]methoxycycloheptane
CID 65001141
1,1-bis(bromomethyl)cyclopentane
CID 12651156
1-[1-(bromomethyl)cyclopropyl]-2-methylcyclohexane
CID 165443124
2,3,4,5,6,7,8,8a-octahydro-1H-quinoline-4a-carboxylic acid
CID 82655138
3a-tert-butyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole
CID 172524050
1-ethyl-2-azaspiro[4.11]hexadecane
CID 55191718

Frequently Asked Questions

What is the IUPAC name of 3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole?
The IUPAC name of 3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole (CID 165465881) is 3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole is BrCC12CCCCC1NCC2.
What is the InChIKey of 3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole?
The InChIKey is QWTZQKYCOZBXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN/c10-7-9-4-2-1-3-8(9)11-6-5-9/h8,11H,1-7H2.
What are the key properties of 3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole?
3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole has a molecular weight of 218.14 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(bromomethyl)-1,2,3,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 165465881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).