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

C16H19F2NO4S — CID 124792975

IUPACmethyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2NO4S/c1-23-16(20)15-6-10-4-2-3-5-14(10)19(15)24(21,22)13-8-11(17)7-12(18)9-13/h7-10,14-15H,2-6H2,1H3/t10-,14-,15+/m1/s1
InChIKeyVARVWCLJBTZUSU-KMUNFCNLSA-N
MW359.39 g/mol
LogP2.46
Rot. Bonds3

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

methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124792975) has the molecular formula C16H19F2NO4S and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124792975
Molecular FormulaC16H19F2NO4S
Molecular Weight359.39 g/mol
Exact Mass359.10
IUPAC Namemethyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2NO4S/c1-23-16(20)15-6-10-4-2-3-5-14(10)19(15)24(21,22)13-8-11(17)7-12(18)9-13/h7-10,14-15H,2-6H2,1H3/t10-,14-,15+/m1/s1
InChIKeyVARVWCLJBTZUSU-KMUNFCNLSA-N
XLogP2.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55691626
methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98681310
methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409906
methyl (2S,3aR,7aR)-1-(2-nitrophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124788916
methyl 1-(2-methyl-5-nitrophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335872
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124790792
benzyl (2S,3aR,7aR)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124868817
methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124743880

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124792975) is methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is VARVWCLJBTZUSU-KMUNFCNLSA-N. The full InChI is InChI=1S/C16H19F2NO4S/c1-23-16(20)15-6-10-4-2-3-5-14(10)19(15)24(21,22)13-8-11(17)7-12(18)9-13/h7-10,14-15H,2-6H2,1H3/t10-,14-,15+/m1/s1.
What are the key properties of methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 2.46, 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-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124792975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).