methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate

C22H23F3N2O6S — CID 11762829

IUPACmethyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](C)[C@H]2CN(CCc3cn(S(=O)(=O)C(F)(F)F)c4ccccc34)C(=O)C[C@H]12
InChIInChI=1S/C22H23F3N2O6S/c1-13-17-11-26(20(28)9-16(17)18(12-33-13)21(29)32-2)8-7-14-10-27(34(30,31)22(23,24)25)19-6-4-3-5-15(14)19/h3-6,10,12-13,16-17H,7-9,11H2,1-2H3/t13-,16-,17+/m0/s1
InChIKeyHYAWRNMSCORBHC-RRQGHBQHSA-N
MW500.50 g/mol
LogP2.82
Rot. Bonds5

About methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate

methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate (PubChem CID 11762829) has the molecular formula C22H23F3N2O6S and a molecular weight of 500.50 g/mol. Its IUPAC name is methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
PubChem CID11762829
Molecular FormulaC22H23F3N2O6S
Molecular Weight500.50 g/mol
Exact Mass500.12
IUPAC Namemethyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](C)[C@H]2CN(CCc3cn(S(=O)(=O)C(F)(F)F)c4ccccc34)C(=O)C[C@H]12
InChIInChI=1S/C22H23F3N2O6S/c1-13-17-11-26(20(28)9-16(17)18(12-33-13)21(29)32-2)8-7-14-10-27(34(30,31)22(23,24)25)19-6-4-3-5-15(14)19/h3-6,10,12-13,16-17H,7-9,11H2,1-2H3/t13-,16-,17+/m0/s1
InChIKeyHYAWRNMSCORBHC-RRQGHBQHSA-N
XLogP2.82
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate?
The IUPAC name of methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate (CID 11762829) is methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate is COC(=O)C1=CO[C@@H](C)[C@H]2CN(CCc3cn(S(=O)(=O)C(F)(F)F)c4ccccc34)C(=O)C[C@H]12.
What is the InChIKey of methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate?
The InChIKey is HYAWRNMSCORBHC-RRQGHBQHSA-N. The full InChI is InChI=1S/C22H23F3N2O6S/c1-13-17-11-26(20(28)9-16(17)18(12-33-13)21(29)32-2)8-7-14-10-27(34(30,31)22(23,24)25)19-6-4-3-5-15(14)19/h3-6,10,12-13,16-17H,7-9,11H2,1-2H3/t13-,16-,17+/m0/s1.
What are the key properties of methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate?
methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate has a molecular weight of 500.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,8aR)-1-methyl-6-oxo-7-[2-[1-(trifluoromethylsulfonyl)indol-3-yl]ethyl]-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate is sourced from PubChem (CID 11762829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).