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

C29H30F3N3O4S — CID 54537239

IUPACethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCCCc1cc2c(C)cc(C(=O)OCC)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C29H30F3N3O4S/c1-4-6-9-22-17-24-19(3)16-26(28(36)39-5-2)33-27(24)35(22)18-20-12-14-21(15-13-20)23-10-7-8-11-25(23)34-40(37,38)29(30,31)32/h7-8,10-17,34H,4-6,9,18H2,1-3H3
InChIKeyZAQLCQJDSYVSEE-UHFFFAOYSA-N
MW573.64 g/mol
LogP6.84
Rot. Bonds10

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

ethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate (PubChem CID 54537239) has the molecular formula C29H30F3N3O4S and a molecular weight of 573.64 g/mol. Its IUPAC name is ethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
PubChem CID54537239
Molecular FormulaC29H30F3N3O4S
Molecular Weight573.64 g/mol
Exact Mass573.19
IUPAC Nameethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCCCc1cc2c(C)cc(C(=O)OCC)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C29H30F3N3O4S/c1-4-6-9-22-17-24-19(3)16-26(28(36)39-5-2)33-27(24)35(22)18-20-12-14-21(15-13-20)23-10-7-8-11-25(23)34-40(37,38)29(30,31)32/h7-8,10-17,34H,4-6,9,18H2,1-3H3
InChIKeyZAQLCQJDSYVSEE-UHFFFAOYSA-N
XLogP6.84
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate (CID 54537239) is ethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate is CCCCc1cc2c(C)cc(C(=O)OCC)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
The InChIKey is ZAQLCQJDSYVSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4S/c1-4-6-9-22-17-24-19(3)16-26(28(36)39-5-2)33-27(24)35(22)18-20-12-14-21(15-13-20)23-10-7-8-11-25(23)34-40(37,38)29(30,31)32/h7-8,10-17,34H,4-6,9,18H2,1-3H3.
What are the key properties of ethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
ethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate has a molecular weight of 573.64 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 54537239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).