4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine

C25H24BrN3O3S — CID 67002665

IUPAC4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(CN4CCOCC4)cc3)cc3c(Br)ccnc32)cc1
InChIInChI=1S/C25H24BrN3O3S/c1-18-2-8-21(9-3-18)33(30,31)29-24(16-22-23(26)10-11-27-25(22)29)20-6-4-19(5-7-20)17-28-12-14-32-15-13-28/h2-11,16H,12-15,17H2,1H3
InChIKeyQZKACRRAKTUDRX-UHFFFAOYSA-N
MW526.46 g/mol
LogP4.84
Rot. Bonds5

About 4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine

4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine (PubChem CID 67002665) has the molecular formula C25H24BrN3O3S and a molecular weight of 526.46 g/mol. Its IUPAC name is 4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine
PubChem CID67002665
Molecular FormulaC25H24BrN3O3S
Molecular Weight526.46 g/mol
Exact Mass525.07
IUPAC Name4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(CN4CCOCC4)cc3)cc3c(Br)ccnc32)cc1
InChIInChI=1S/C25H24BrN3O3S/c1-18-2-8-21(9-3-18)33(30,31)29-24(16-22-23(26)10-11-27-25(22)29)20-6-4-19(5-7-20)17-28-12-14-32-15-13-28/h2-11,16H,12-15,17H2,1H3
InChIKeyQZKACRRAKTUDRX-UHFFFAOYSA-N
XLogP4.84
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine (CID 67002665) is 4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine is Cc1ccc(S(=O)(=O)n2c(-c3ccc(CN4CCOCC4)cc3)cc3c(Br)ccnc32)cc1.
What is the InChIKey of 4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine?
The InChIKey is QZKACRRAKTUDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3S/c1-18-2-8-21(9-3-18)33(30,31)29-24(16-22-23(26)10-11-27-25(22)29)20-6-4-19(5-7-20)17-28-12-14-32-15-13-28/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine?
4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine has a molecular weight of 526.46 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 67002665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).