1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine

C15H23BrN2S — CID 82747192

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine
SMILESCC(N)C(c1ccc(Br)s1)N1CCC2CCCCC21
InChIInChI=1S/C15H23BrN2S/c1-10(17)15(13-6-7-14(16)19-13)18-9-8-11-4-2-3-5-12(11)18/h6-7,10-12,15H,2-5,8-9,17H2,1H3
InChIKeyGQRXMULRBJBYJH-UHFFFAOYSA-N
MW343.33 g/mol
LogP4.16
Rot. Bonds3

About 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine (PubChem CID 82747192) has the molecular formula C15H23BrN2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine
PubChem CID82747192
Molecular FormulaC15H23BrN2S
Molecular Weight343.33 g/mol
Exact Mass342.08
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine
SMILESCC(N)C(c1ccc(Br)s1)N1CCC2CCCCC21
InChIInChI=1S/C15H23BrN2S/c1-10(17)15(13-6-7-14(16)19-13)18-9-8-11-4-2-3-5-12(11)18/h6-7,10-12,15H,2-5,8-9,17H2,1H3
InChIKeyGQRXMULRBJBYJH-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine (CID 82747192) is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine is CC(N)C(c1ccc(Br)s1)N1CCC2CCCCC21.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine?
The InChIKey is GQRXMULRBJBYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2S/c1-10(17)15(13-6-7-14(16)19-13)18-9-8-11-4-2-3-5-12(11)18/h6-7,10-12,15H,2-5,8-9,17H2,1H3.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine?
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine has a molecular weight of 343.33 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine is sourced from PubChem (CID 82747192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).