[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate

C24H18F3N3O5S2 — CID 86590753

IUPAC[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(OS(=O)(=O)C(F)(F)F)cc34)cc3cccnc32)cc1
InChIInChI=1S/C24H18F3N3O5S2/c1-15-5-8-18(9-6-15)36(31,32)30-22(12-16-4-3-11-28-23(16)30)20-14-29(2)21-10-7-17(13-19(20)21)35-37(33,34)24(25,26)27/h3-14H,1-2H3
InChIKeyCRJGLPLPXYUYGC-UHFFFAOYSA-N
MW549.55 g/mol
LogP4.97
Rot. Bonds5

About [1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate

[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate (PubChem CID 86590753) has the molecular formula C24H18F3N3O5S2 and a molecular weight of 549.55 g/mol. Its IUPAC name is [1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate
PubChem CID86590753
Molecular FormulaC24H18F3N3O5S2
Molecular Weight549.55 g/mol
Exact Mass549.06
IUPAC Name[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(OS(=O)(=O)C(F)(F)F)cc34)cc3cccnc32)cc1
InChIInChI=1S/C24H18F3N3O5S2/c1-15-5-8-18(9-6-15)36(31,32)30-22(12-16-4-3-11-28-23(16)30)20-14-29(2)21-10-7-17(13-19(20)21)35-37(33,34)24(25,26)27/h3-14H,1-2H3
InChIKeyCRJGLPLPXYUYGC-UHFFFAOYSA-N
XLogP4.97
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate 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 [1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate (CID 86590753) is [1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate is Cc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(OS(=O)(=O)C(F)(F)F)cc34)cc3cccnc32)cc1.
What is the InChIKey of [1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate?
The InChIKey is CRJGLPLPXYUYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O5S2/c1-15-5-8-18(9-6-15)36(31,32)30-22(12-16-4-3-11-28-23(16)30)20-14-29(2)21-10-7-17(13-19(20)21)35-37(33,34)24(25,26)27/h3-14H,1-2H3.
What are the key properties of [1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate?
[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate has a molecular weight of 549.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86590753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).