methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C15H20ClNO2S — CID 124740023

IUPACmethyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc(Cl)s1
InChIInChI=1S/C15H20ClNO2S/c1-19-15(18)13-8-10-4-2-3-5-12(10)17(13)9-11-6-7-14(16)20-11/h6-7,10,12-13H,2-5,8-9H2,1H3/t10-,12-,13+/m1/s1
InChIKeyUGEDMKHJENWVRB-RTXFEEFZSA-N
MW313.85 g/mol
LogP3.71
Rot. Bonds3

About methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124740023) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124740023
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Namemethyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc(Cl)s1
InChIInChI=1S/C15H20ClNO2S/c1-19-15(18)13-8-10-4-2-3-5-12(10)17(13)9-11-6-7-14(16)20-11/h6-7,10,12-13H,2-5,8-9H2,1H3/t10-,12-,13+/m1/s1
InChIKeyUGEDMKHJENWVRB-RTXFEEFZSA-N
XLogP3.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl 1-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxylate
CID 55134425
methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71850550
methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793345
3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122028438
methyl (2S,3aR,7aR)-1-(2-pyridin-4-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793095
methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124815127
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 1-[(7-methyl-2-oxochromen-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47029505
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 (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124823134
methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 112821890
methyl (2S,3aR,7aS)-1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98786296

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124740023) is methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc(Cl)s1.
What is the InChIKey of methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is UGEDMKHJENWVRB-RTXFEEFZSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c1-19-15(18)13-8-10-4-2-3-5-12(10)17(13)9-11-6-7-14(16)20-11/h6-7,10,12-13H,2-5,8-9H2,1H3/t10-,12-,13+/m1/s1.
What are the key properties of methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 313.85 g/mol, XLogP of 3.71, 3 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-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124740023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).