methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate

C26H19N3O4S — CID 129186688

IUPACmethyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C26H19N3O4S/c1-33-26(30)23-14-8-13-22(28-23)20-15-19-16-24(18-9-4-2-5-10-18)29(25(19)27-17-20)34(31,32)21-11-6-3-7-12-21/h2-17H,1H3
InChIKeySWYPLLYQXZUEKH-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.79
Rot. Bonds5

About methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate

methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate (PubChem CID 129186688) has the molecular formula C26H19N3O4S and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate
PubChem CID129186688
Molecular FormulaC26H19N3O4S
Molecular Weight469.52 g/mol
Exact Mass469.11
IUPAC Namemethyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C26H19N3O4S/c1-33-26(30)23-14-8-13-22(28-23)20-15-19-16-24(18-9-4-2-5-10-18)29(25(19)27-17-20)34(31,32)21-11-6-3-7-12-21/h2-17H,1H3
InChIKeySWYPLLYQXZUEKH-UHFFFAOYSA-N
XLogP4.79
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-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 methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate (CID 129186688) is methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate?
The InChIKey is SWYPLLYQXZUEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4S/c1-33-26(30)23-14-8-13-22(28-23)20-15-19-16-24(18-9-4-2-5-10-18)29(25(19)27-17-20)34(31,32)21-11-6-3-7-12-21/h2-17H,1H3.
What are the key properties of methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate?
methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 129186688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).