1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole

C16H22BrNO — CID 82751108

IUPAC1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESBrc1ccc(OCCN2CCC3CCCCC32)cc1
InChIInChI=1S/C16H22BrNO/c17-14-5-7-15(8-6-14)19-12-11-18-10-9-13-3-1-2-4-16(13)18/h5-8,13,16H,1-4,9-12H2
InChIKeyHMGIUWBAZZRSLZ-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.09
Rot. Bonds4

About 1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole

1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 82751108) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID82751108
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESBrc1ccc(OCCN2CCC3CCCCC32)cc1
InChIInChI=1S/C16H22BrNO/c17-14-5-7-15(8-6-14)19-12-11-18-10-9-13-3-1-2-4-16(13)18/h5-8,13,16H,1-4,9-12H2
InChIKeyHMGIUWBAZZRSLZ-UHFFFAOYSA-N
XLogP4.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole with MolForge

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Related Compounds

1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane
CID 116638587
1-[1-[2-(4-bromophenoxy)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 54986156
1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane
CID 114087188
(3aR,7aR)-1-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 130723594
N-[[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]methyl]cyclopropanamine
CID 62580767
2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895503
methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate
CID 61360606
1-[2-(4-bromophenoxy)ethyl]piperidin-4-ol
CID 39423005
1-[(4-bromophenyl)methyl]-2-cyclopentylpyrrolidine
CID 55192798
1-[2-(4-fluorophenoxy)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681408
1-[2-(4-bromophenoxy)ethyl]piperidin-3-ol
CID 60644915
N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 60696322

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole (CID 82751108) is 1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole is Brc1ccc(OCCN2CCC3CCCCC32)cc1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is HMGIUWBAZZRSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c17-14-5-7-15(8-6-14)19-12-11-18-10-9-13-3-1-2-4-16(13)18/h5-8,13,16H,1-4,9-12H2.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 324.26 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 82751108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).