2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine

C15H23BrN2S — CID 102839817

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
SMILESCc1sc(C(CN)N2CCC3CCCCC32)cc1Br
InChIInChI=1S/C15H23BrN2S/c1-10-12(16)8-15(19-10)14(9-17)18-7-6-11-4-2-3-5-13(11)18/h8,11,13-14H,2-7,9,17H2,1H3
InChIKeyHROWODJNEUTWBL-UHFFFAOYSA-N
MW343.33 g/mol
LogP4.08
Rot. Bonds3

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine (PubChem CID 102839817) has the molecular formula C15H23BrN2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
PubChem CID102839817
Molecular FormulaC15H23BrN2S
Molecular Weight343.33 g/mol
Exact Mass342.08
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
SMILESCc1sc(C(CN)N2CCC3CCCCC32)cc1Br
InChIInChI=1S/C15H23BrN2S/c1-10-12(16)8-15(19-10)14(9-17)18-7-6-11-4-2-3-5-13(11)18/h8,11,13-14H,2-7,9,17H2,1H3
InChIKeyHROWODJNEUTWBL-UHFFFAOYSA-N
XLogP4.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-dimethylpiperidin-1-yl)ethanamine
CID 102839059
2-(azocan-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102838255
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine
CID 82747752
2-(4-bromo-5-chlorothiophen-2-yl)-2-(2-methylpyrrolidin-1-yl)ethanamine
CID 102838519
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine
CID 82747639
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine
CID 66474433
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-methylphenyl)ethanamine
CID 82747736
2-(2-cyclopentylpyrrolidin-1-yl)-2-(5-ethylthiophen-2-yl)ethanamine
CID 62346451
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine
CID 106817511
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine
CID 102838907
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 102725518
2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531970

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine (CID 102839817) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine is Cc1sc(C(CN)N2CCC3CCCCC32)cc1Br.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine?
The InChIKey is HROWODJNEUTWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2S/c1-10-12(16)8-15(19-10)14(9-17)18-7-6-11-4-2-3-5-13(11)18/h8,11,13-14H,2-7,9,17H2,1H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine has a molecular weight of 343.33 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine is sourced from PubChem (CID 102839817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).