1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine

C26H20N2O3S — CID 90239025

IUPAC1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
SMILESCOc1ccccc1-c1cnc2c(c1)c(-c1ccccc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H20N2O3S/c1-31-25-15-9-8-14-22(25)20-16-23-24(19-10-4-2-5-11-19)18-28(26(23)27-17-20)32(29,30)21-12-6-3-7-13-21/h2-18H,1H3
InChIKeyPHGTWJNGWLONJD-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.62
Rot. Bonds5

About 1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine (PubChem CID 90239025) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
PubChem CID90239025
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC Name1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
SMILESCOc1ccccc1-c1cnc2c(c1)c(-c1ccccc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H20N2O3S/c1-31-25-15-9-8-14-22(25)20-16-23-24(19-10-4-2-5-11-19)18-28(26(23)27-17-20)32(29,30)21-12-6-3-7-13-21/h2-18H,1H3
InChIKeyPHGTWJNGWLONJD-UHFFFAOYSA-N
XLogP5.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine (CID 90239025) is 1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine is COc1ccccc1-c1cnc2c(c1)c(-c1ccccc1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine?
The InChIKey is PHGTWJNGWLONJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-31-25-15-9-8-14-22(25)20-16-23-24(19-10-4-2-5-11-19)18-28(26(23)27-17-20)32(29,30)21-12-6-3-7-13-21/h2-18H,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine has a molecular weight of 440.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90239025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).