methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate

C25H16ClF4NO5S — CID 121472930

IUPACmethyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2c(C)c(C(=O)c3c(Cl)cccc3S(=O)(=O)C(F)(F)F)n3ccccc23)c(F)c1
InChIInChI=1S/C25H16ClF4NO5S/c1-13-20(15-10-9-14(12-17(15)27)24(33)36-2)18-7-3-4-11-31(18)22(13)23(32)21-16(26)6-5-8-19(21)37(34,35)25(28,29)30/h3-12H,1-2H3
InChIKeyKYJLWRKFTGZKSS-UHFFFAOYSA-N
MW553.92 g/mol
LogP6.02
Rot. Bonds5

About methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate

methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate (PubChem CID 121472930) has the molecular formula C25H16ClF4NO5S and a molecular weight of 553.92 g/mol. Its IUPAC name is methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate
PubChem CID121472930
Molecular FormulaC25H16ClF4NO5S
Molecular Weight553.92 g/mol
Exact Mass553.04
IUPAC Namemethyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2c(C)c(C(=O)c3c(Cl)cccc3S(=O)(=O)C(F)(F)F)n3ccccc23)c(F)c1
InChIInChI=1S/C25H16ClF4NO5S/c1-13-20(15-10-9-14(12-17(15)27)24(33)36-2)18-7-3-4-11-31(18)22(13)23(32)21-16(26)6-5-8-19(21)37(34,35)25(28,29)30/h3-12H,1-2H3
InChIKeyKYJLWRKFTGZKSS-UHFFFAOYSA-N
XLogP6.02
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.92
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate (CID 121472930) is methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2c(C)c(C(=O)c3c(Cl)cccc3S(=O)(=O)C(F)(F)F)n3ccccc23)c(F)c1.
What is the InChIKey of methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate?
The InChIKey is KYJLWRKFTGZKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF4NO5S/c1-13-20(15-10-9-14(12-17(15)27)24(33)36-2)18-7-3-4-11-31(18)22(13)23(32)21-16(26)6-5-8-19(21)37(34,35)25(28,29)30/h3-12H,1-2H3.
What are the key properties of methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate?
methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate has a molecular weight of 553.92 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-chloro-6-(trifluoromethylsulfonyl)benzoyl]-2-methylindolizin-1-yl]-3-fluorobenzoate is sourced from PubChem (CID 121472930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).