1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine

C21H18N4O3S — CID 69050418

IUPAC1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCn1cc(C2CN(S(=O)(=O)c3ccccc3)c3ncc(-c4ccoc4)cc32)cn1
InChIInChI=1S/C21H18N4O3S/c1-24-12-17(11-23-24)20-13-25(29(26,27)18-5-3-2-4-6-18)21-19(20)9-16(10-22-21)15-7-8-28-14-15/h2-12,14,20H,13H2,1H3
InChIKeyVPJGDMCGUPEXGI-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.42
Rot. Bonds4

About 1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine (PubChem CID 69050418) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
PubChem CID69050418
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCn1cc(C2CN(S(=O)(=O)c3ccccc3)c3ncc(-c4ccoc4)cc32)cn1
InChIInChI=1S/C21H18N4O3S/c1-24-12-17(11-23-24)20-13-25(29(26,27)18-5-3-2-4-6-18)21-19(20)9-16(10-22-21)15-7-8-28-14-15/h2-12,14,20H,13H2,1H3
InChIKeyVPJGDMCGUPEXGI-UHFFFAOYSA-N
XLogP3.42
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine (CID 69050418) is 1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine is Cn1cc(C2CN(S(=O)(=O)c3ccccc3)c3ncc(-c4ccoc4)cc32)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
The InChIKey is VPJGDMCGUPEXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-24-12-17(11-23-24)20-13-25(29(26,27)18-5-3-2-4-6-18)21-19(20)9-16(10-22-21)15-7-8-28-14-15/h2-12,14,20H,13H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine has a molecular weight of 406.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(furan-3-yl)-3-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 69050418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).