1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C17H22N2S — CID 102678191

IUPAC1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1cc2ccccc2s1)N1CCCC2CNCC21
InChIInChI=1S/C17H22N2S/c1-12(17-9-13-5-2-3-7-16(13)20-17)19-8-4-6-14-10-18-11-15(14)19/h2-3,5,7,9,12,14-15,18H,4,6,8,10-11H2,1H3
InChIKeyMKEALRDBTHBWPE-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.65
Rot. Bonds2

About 1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678191) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678191
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1cc2ccccc2s1)N1CCCC2CNCC21
InChIInChI=1S/C17H22N2S/c1-12(17-9-13-5-2-3-7-16(13)20-17)19-8-4-6-14-10-18-11-15(14)19/h2-3,5,7,9,12,14-15,18H,4,6,8,10-11H2,1H3
InChIKeyMKEALRDBTHBWPE-UHFFFAOYSA-N
XLogP3.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678205
1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677891
1-[1-(3,4-dichlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678131
1-[1-(2,4,6-trimethylphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678095
1-(1-phenylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677894
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677965
1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678044
ethane;1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 158751144
1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677871
[1-[1-(1-benzothiophen-2-yl)ethyl]piperidin-3-yl]methanamine
CID 114910251
1-[1-[1-(1-benzothiophen-2-yl)ethyl]piperidin-4-yl]ethanamine
CID 114910264
1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678072

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678191) is 1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(c1cc2ccccc2s1)N1CCCC2CNCC21.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is MKEALRDBTHBWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-12(17-9-13-5-2-3-7-16(13)20-17)19-8-4-6-14-10-18-11-15(14)19/h2-3,5,7,9,12,14-15,18H,4,6,8,10-11H2,1H3.
What are the key properties of 1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 286.44 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).