1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone

C18H18N2O4S — CID 24801532

IUPAC1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCC(=O)c1cn(S(=O)(=O)c2ccccc2)c2nccc(OC(C)C)c12
InChIInChI=1S/C18H18N2O4S/c1-12(2)24-16-9-10-19-18-17(16)15(13(3)21)11-20(18)25(22,23)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyIKKDDQXWXZOGMZ-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.26
Rot. Bonds5

About 1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone

1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone (PubChem CID 24801532) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone
PubChem CID24801532
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCC(=O)c1cn(S(=O)(=O)c2ccccc2)c2nccc(OC(C)C)c12
InChIInChI=1S/C18H18N2O4S/c1-12(2)24-16-9-10-19-18-17(16)15(13(3)21)11-20(18)25(22,23)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyIKKDDQXWXZOGMZ-UHFFFAOYSA-N
XLogP3.26
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone?
The IUPAC name of 1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone (CID 24801532) is 1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone?
The canonical SMILES for 1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone is CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2nccc(OC(C)C)c12.
What is the InChIKey of 1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone?
The InChIKey is IKKDDQXWXZOGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12(2)24-16-9-10-19-18-17(16)15(13(3)21)11-20(18)25(22,23)14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of 1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone?
1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone has a molecular weight of 358.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 24801532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).