ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate

C26H22F3N3O4S — CID 68857992

IUPACethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Cc2cccn2S(=O)(=O)c2ccc(C(F)(F)F)cc2)n2cc(C#N)ccc12
InChIInChI=1S/C26H22F3N3O4S/c1-3-36-25(33)14-22-17(2)24(31-16-18(15-30)6-11-23(22)31)13-20-5-4-12-32(20)37(34,35)21-9-7-19(8-10-21)26(27,28)29/h4-12,16H,3,13-14H2,1-2H3
InChIKeyWHSGGZDNKLLVKN-UHFFFAOYSA-N
MW529.54 g/mol
LogP4.87
Rot. Bonds7

About ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate

ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate (PubChem CID 68857992) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate
PubChem CID68857992
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC Nameethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Cc2cccn2S(=O)(=O)c2ccc(C(F)(F)F)cc2)n2cc(C#N)ccc12
InChIInChI=1S/C26H22F3N3O4S/c1-3-36-25(33)14-22-17(2)24(31-16-18(15-30)6-11-23(22)31)13-20-5-4-12-32(20)37(34,35)21-9-7-19(8-10-21)26(27,28)29/h4-12,16H,3,13-14H2,1-2H3
InChIKeyWHSGGZDNKLLVKN-UHFFFAOYSA-N
XLogP4.87
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate?
The IUPAC name of ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate (CID 68857992) is ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate is CCOC(=O)Cc1c(C)c(Cc2cccn2S(=O)(=O)c2ccc(C(F)(F)F)cc2)n2cc(C#N)ccc12.
What is the InChIKey of ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate?
The InChIKey is WHSGGZDNKLLVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-3-36-25(33)14-22-17(2)24(31-16-18(15-30)6-11-23(22)31)13-20-5-4-12-32(20)37(34,35)21-9-7-19(8-10-21)26(27,28)29/h4-12,16H,3,13-14H2,1-2H3.
What are the key properties of ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate?
ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate has a molecular weight of 529.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate is sourced from PubChem (CID 68857992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).