methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C17H22FNO4S — CID 55691626

IUPACmethyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1S(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C17H22FNO4S/c1-11-7-8-13(18)16(9-11)24(21,22)19-14-6-4-3-5-12(14)10-15(19)17(20)23-2/h7-9,12,14-15H,3-6,10H2,1-2H3
InChIKeyDZUODKSKPWCKJN-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.63
Rot. Bonds3

About methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55691626) has the molecular formula C17H22FNO4S and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55691626
Molecular FormulaC17H22FNO4S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Namemethyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1S(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C17H22FNO4S/c1-11-7-8-13(18)16(9-11)24(21,22)19-14-6-4-3-5-12(14)10-15(19)17(20)23-2/h7-9,12,14-15H,3-6,10H2,1-2H3
InChIKeyDZUODKSKPWCKJN-UHFFFAOYSA-N
XLogP2.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124792975
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
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,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98681310
methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124790792
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482
1-(2-fluoro-5-methylphenyl)sulfonylazetidin-3-ol
CID 63105517
(2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 52518504
1-(2-fluoro-4-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169139
methyl 1-[(7-methyl-2-oxochromen-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47029505

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55691626) is methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1S(=O)(=O)c1cc(C)ccc1F.
What is the InChIKey of methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is DZUODKSKPWCKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4S/c1-11-7-8-13(18)16(9-11)24(21,22)19-14-6-4-3-5-12(14)10-15(19)17(20)23-2/h7-9,12,14-15H,3-6,10H2,1-2H3.
What are the key properties of methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55691626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).