methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C16H23NO2S — CID 124793345

IUPACmethyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1CCc1cccs1
InChIInChI=1S/C16H23NO2S/c1-19-16(18)15-11-12-5-2-3-7-14(12)17(15)9-8-13-6-4-10-20-13/h4,6,10,12,14-15H,2-3,5,7-9,11H2,1H3/t12-,14-,15+/m1/s1
InChIKeyWLERMCPYJVORCQ-YUELXQCFSA-N
MW293.43 g/mol
LogP3.10
Rot. Bonds4

About methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124793345) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124793345
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Namemethyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1CCc1cccs1
InChIInChI=1S/C16H23NO2S/c1-19-16(18)15-11-12-5-2-3-7-14(12)17(15)9-8-13-6-4-10-20-13/h4,6,10,12,14-15H,2-3,5,7-9,11H2,1H3/t12-,14-,15+/m1/s1
InChIKeyWLERMCPYJVORCQ-YUELXQCFSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3aR,7aR)-1-(2-pyridin-4-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793095
3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122028438
methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124740023
(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149463
methyl 4-(2-thiophen-2-ylethyl)morpholine-3-carboxylate
CID 115670411
methyl (2S,3aS,7aR)-1-[2-(benzylcarbamoylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124838839
methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124726790
methyl (2S,3aR,7aR)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124732329
methyl 1-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47055433
methyl (2S,3aR,7aS)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94446641
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
methyl (2S,3aS,7aS)-1-[2-(2-carbamoylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 52501599

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124793345) is methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1CCc1cccs1.
What is the InChIKey of methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is WLERMCPYJVORCQ-YUELXQCFSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-19-16(18)15-11-12-5-2-3-7-14(12)17(15)9-8-13-6-4-10-20-13/h4,6,10,12,14-15H,2-3,5,7-9,11H2,1H3/t12-,14-,15+/m1/s1.
What are the key properties of methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 293.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124793345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).