methyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

C23H20N2O4S — CID 15866754

IUPACmethyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CCc2ccccc2)n(S(=O)(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C23H20N2O4S/c1-29-23(26)21-19-13-8-16-24-22(19)25(30(27,28)18-11-6-3-7-12-18)20(21)15-14-17-9-4-2-5-10-17/h2-13,16H,14-15H2,1H3
InChIKeyFOLKRJSNVBVOCD-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.85
Rot. Bonds6

About methyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 15866754) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID15866754
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Namemethyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CCc2ccccc2)n(S(=O)(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C23H20N2O4S/c1-29-23(26)21-19-13-8-16-24-22(19)25(30(27,28)18-11-6-3-7-12-18)20(21)15-14-17-9-4-2-5-10-17/h2-13,16H,14-15H2,1H3
InChIKeyFOLKRJSNVBVOCD-UHFFFAOYSA-N
XLogP3.85
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 15866754) is methyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c(CCc2ccccc2)n(S(=O)(=O)c2ccccc2)c2ncccc12.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is FOLKRJSNVBVOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-29-23(26)21-19-13-8-16-24-22(19)25(30(27,28)18-11-6-3-7-12-18)20(21)15-14-17-9-4-2-5-10-17/h2-13,16H,14-15H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-(2-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 15866754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).