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

C21H17BrN2O3S — CID 68998083

IUPAC2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol
SMILESO=S(=O)(c1ccccc1)n1c(-c2cccc(CCO)c2)cc2c(Br)ccnc21
InChIInChI=1S/C21H17BrN2O3S/c22-19-9-11-23-21-18(19)14-20(16-6-4-5-15(13-16)10-12-25)24(21)28(26,27)17-7-2-1-3-8-17/h1-9,11,13-14,25H,10,12H2
InChIKeyNYSBIXKMYKAXGB-UHFFFAOYSA-N
MW457.35 g/mol
LogP4.24
Rot. Bonds5

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

2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol (PubChem CID 68998083) has the molecular formula C21H17BrN2O3S and a molecular weight of 457.35 g/mol. Its IUPAC name is 2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol.

Molecular Properties

Compound Name2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol
PubChem CID68998083
Molecular FormulaC21H17BrN2O3S
Molecular Weight457.35 g/mol
Exact Mass456.01
IUPAC Name2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol
SMILESO=S(=O)(c1ccccc1)n1c(-c2cccc(CCO)c2)cc2c(Br)ccnc21
InChIInChI=1S/C21H17BrN2O3S/c22-19-9-11-23-21-18(19)14-20(16-6-4-5-15(13-16)10-12-25)24(21)28(26,27)17-7-2-1-3-8-17/h1-9,11,13-14,25H,10,12H2
InChIKeyNYSBIXKMYKAXGB-UHFFFAOYSA-N
XLogP4.24
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol?
The IUPAC name of 2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol (CID 68998083) is 2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol.
What is the SMILES notation for 2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol?
The canonical SMILES for 2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol is O=S(=O)(c1ccccc1)n1c(-c2cccc(CCO)c2)cc2c(Br)ccnc21.
What is the InChIKey of 2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol?
The InChIKey is NYSBIXKMYKAXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S/c22-19-9-11-23-21-18(19)14-20(16-6-4-5-15(13-16)10-12-25)24(21)28(26,27)17-7-2-1-3-8-17/h1-9,11,13-14,25H,10,12H2.
What are the key properties of 2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol?
2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol has a molecular weight of 457.35 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol is sourced from PubChem (CID 68998083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).