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

C15H11BrN2O3S — CID 59744435

IUPAC1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone
SMILESCC(=O)c1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H11BrN2O3S/c1-10(19)14-9-12-13(16)7-8-17-15(12)18(14)22(20,21)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyFHJBPWSEEIXNPO-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.24
Rot. Bonds3

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

1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone (PubChem CID 59744435) has the molecular formula C15H11BrN2O3S and a molecular weight of 379.24 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone
PubChem CID59744435
Molecular FormulaC15H11BrN2O3S
Molecular Weight379.24 g/mol
Exact Mass377.97
IUPAC Name1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone
SMILESCC(=O)c1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H11BrN2O3S/c1-10(19)14-9-12-13(16)7-8-17-15(12)18(14)22(20,21)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyFHJBPWSEEIXNPO-UHFFFAOYSA-N
XLogP3.24
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone?
The IUPAC name of 1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone (CID 59744435) is 1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone is CC(=O)c1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone?
The InChIKey is FHJBPWSEEIXNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3S/c1-10(19)14-9-12-13(16)7-8-17-15(12)18(14)22(20,21)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone?
1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone has a molecular weight of 379.24 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone is sourced from PubChem (CID 59744435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).