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

C11H20BrN — CID 82749789

IUPAC1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESBrCCCN1CCC2CCCCC21
InChIInChI=1S/C11H20BrN/c12-7-3-8-13-9-6-10-4-1-2-5-11(10)13/h10-11H,1-9H2
InChIKeyWNSXKXIEGKDZIE-UHFFFAOYSA-N
MW246.19 g/mol
LogP3.04
Rot. Bonds3

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

1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 82749789) has the molecular formula C11H20BrN and a molecular weight of 246.19 g/mol. Its IUPAC name is 1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID82749789
Molecular FormulaC11H20BrN
Molecular Weight246.19 g/mol
Exact Mass245.08
IUPAC Name1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESBrCCCN1CCC2CCCCC21
InChIInChI=1S/C11H20BrN/c12-7-3-8-13-9-6-10-4-1-2-5-11(10)13/h10-11H,1-9H2
InChIKeyWNSXKXIEGKDZIE-UHFFFAOYSA-N
XLogP3.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)propan-1-ol
CID 130620337
methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate
CID 78967455
(3aR,7aR)-1-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 130723594
4-[2-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethyl]morpholine
CID 128917741
1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 524515
6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethylhexan-1-amine
CID 82750419
6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-methylhexan-1-amine
CID 82750292
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxypentanimidamide
CID 82750587
N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]cyclopentanamine
CID 82750623
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol
CID 102729068
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol
CID 102729051
7-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)heptan-1-amine
CID 43628297

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole (CID 82749789) is 1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole is BrCCCN1CCC2CCCCC21.
What is the InChIKey of 1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is WNSXKXIEGKDZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN/c12-7-3-8-13-9-6-10-4-1-2-5-11(10)13/h10-11H,1-9H2.
What are the key properties of 1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 246.19 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 82749789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).