4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

C21H24N2O4S — CID 135279052

IUPAC4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(OCC2(C)CC2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C21H24N2O4S/c1-4-28(25,26)15-5-6-19(27-13-21(3)8-9-21)18(12-15)17-11-14(2)23(24)20-16(17)7-10-22-20/h5-7,10-12,24H,4,8-9,13H2,1-3H3
InChIKeyPERGTYJAVMBRKS-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.17
Rot. Bonds6

About 4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (PubChem CID 135279052) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
PubChem CID135279052
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(OCC2(C)CC2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C21H24N2O4S/c1-4-28(25,26)15-5-6-19(27-13-21(3)8-9-21)18(12-15)17-11-14(2)23(24)20-16(17)7-10-22-20/h5-7,10-12,24H,4,8-9,13H2,1-3H3
InChIKeyPERGTYJAVMBRKS-UHFFFAOYSA-N
XLogP4.17
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (CID 135279052) is 4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is CCS(=O)(=O)c1ccc(OCC2(C)CC2)c(-c2cc(C)n(O)c3nccc2-3)c1.
What is the InChIKey of 4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The InChIKey is PERGTYJAVMBRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-4-28(25,26)15-5-6-19(27-13-21(3)8-9-21)18(12-15)17-11-14(2)23(24)20-16(17)7-10-22-20/h5-7,10-12,24H,4,8-9,13H2,1-3H3.
What are the key properties of 4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine has a molecular weight of 400.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135279052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).