[2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone

C42H42BrN7O4S — CID 158957592

IUPAC[2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)nc23)CCCCC1.CC1(C(=O)c2c[nH]c3ncc(Br)nc23)CCCCC1
InChIInChI=1S/C28H26N4O3S.C14H16BrN3O/c1-28(14-8-3-9-15-28)26(33)21-16-29-27-25(21)31-23(17-30-27)22-18-32(24-13-7-6-12-20(22)24)36(34,35)19-10-4-2-5-11-19;1-14(5-3-2-4-6-14)12(19)9-7-16-13-11(9)18-10(15)8-17-13/h2,4-7,10-13,16-18H,3,8-9,14-15H2,1H3,(H,29,30);7-8H,2-6H2,1H3,(H,16,17)
InChIKeyJMEXXVQVACDJLR-UHFFFAOYSA-N
MW820.81 g/mol
LogP9.84
Rot. Bonds7

About [2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone

[2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone (PubChem CID 158957592) has the molecular formula C42H42BrN7O4S and a molecular weight of 820.81 g/mol. Its IUPAC name is [2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone
PubChem CID158957592
Molecular FormulaC42H42BrN7O4S
Molecular Weight820.81 g/mol
Exact Mass819.22
IUPAC Name[2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)nc23)CCCCC1.CC1(C(=O)c2c[nH]c3ncc(Br)nc23)CCCCC1
InChIInChI=1S/C28H26N4O3S.C14H16BrN3O/c1-28(14-8-3-9-15-28)26(33)21-16-29-27-25(21)31-23(17-30-27)22-18-32(24-13-7-6-12-20(22)24)36(34,35)19-10-4-2-5-11-19;1-14(5-3-2-4-6-14)12(19)9-7-16-13-11(9)18-10(15)8-17-13/h2,4-7,10-13,16-18H,3,8-9,14-15H2,1H3,(H,29,30);7-8H,2-6H2,1H3,(H,16,17)
InChIKeyJMEXXVQVACDJLR-UHFFFAOYSA-N
XLogP9.84
TPSA156.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.81
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone with MolForge

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Related Compounds

N-(5-(3-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl)benzenesulfonamide
CID 52946229
[2-(dimethylamino)-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl](1H-indol-3-yl)methanone
CID 5324326
[6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone
CID 18993089
[1-(Benzenesulfonyl)-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone
CID 18993143
N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 24997400
N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide
CID 24997704
N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 24997705
N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide
CID 24997999
N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-4-fluorobenzenesulfonamide
CID 44192693
1-[2-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 57829607
N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 58316865
N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 58316911

Frequently Asked Questions

What is the IUPAC name of [2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone?
The IUPAC name of [2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone (CID 158957592) is [2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone?
The canonical SMILES for [2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone is CC1(C(=O)c2c[nH]c3ncc(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)nc23)CCCCC1.CC1(C(=O)c2c[nH]c3ncc(Br)nc23)CCCCC1.
What is the InChIKey of [2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone?
The InChIKey is JMEXXVQVACDJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S.C14H16BrN3O/c1-28(14-8-3-9-15-28)26(33)21-16-29-27-25(21)31-23(17-30-27)22-18-32(24-13-7-6-12-20(22)24)36(34,35)19-10-4-2-5-11-19;1-14(5-3-2-4-6-14)12(19)9-7-16-13-11(9)18-10(15)8-17-13/h2,4-7,10-13,16-18H,3,8-9,14-15H2,1H3,(H,29,30);7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of [2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone?
[2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone has a molecular weight of 820.81 g/mol, XLogP of 9.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(benzenesulfonyl)indol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 158957592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).