ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate

C28H28F3N3O4S — CID 54343212

IUPACethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCCc1cc2c(C)cc(C(=O)OCC)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H28F3N3O4S/c1-4-8-21-16-23-18(3)15-25(27(35)38-5-2)32-26(23)34(21)17-19-11-13-20(14-12-19)22-9-6-7-10-24(22)33-39(36,37)28(29,30)31/h6-7,9-16,33H,4-5,8,17H2,1-3H3
InChIKeyUALIFZFQWWMXIE-UHFFFAOYSA-N
MW559.61 g/mol
LogP6.45
Rot. Bonds9

About ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate

ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate (PubChem CID 54343212) has the molecular formula C28H28F3N3O4S and a molecular weight of 559.61 g/mol. Its IUPAC name is ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
PubChem CID54343212
Molecular FormulaC28H28F3N3O4S
Molecular Weight559.61 g/mol
Exact Mass559.18
IUPAC Nameethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCCc1cc2c(C)cc(C(=O)OCC)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H28F3N3O4S/c1-4-8-21-16-23-18(3)15-25(27(35)38-5-2)32-26(23)34(21)17-19-11-13-20(14-12-19)22-9-6-7-10-24(22)33-39(36,37)28(29,30)31/h6-7,9-16,33H,4-5,8,17H2,1-3H3
InChIKeyUALIFZFQWWMXIE-UHFFFAOYSA-N
XLogP6.45
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate 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 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate (CID 54343212) is ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate is CCCc1cc2c(C)cc(C(=O)OCC)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
The InChIKey is UALIFZFQWWMXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4S/c1-4-8-21-16-23-18(3)15-25(27(35)38-5-2)32-26(23)34(21)17-19-11-13-20(14-12-19)22-9-6-7-10-24(22)33-39(36,37)28(29,30)31/h6-7,9-16,33H,4-5,8,17H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate has a molecular weight of 559.61 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 54343212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).