(2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one

C27H20Br2N4O3S — CID 11093464

IUPAC(2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one
SMILESCc1ccc(S(=O)(=O)n2cc([C@@H]3CN=C(c4c[nH]c5cc(Br)ccc45)C(=O)N3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C27H20Br2N4O3S/c1-15-2-6-18(7-3-15)37(35,36)33-14-22(20-9-5-17(29)11-25(20)33)24-13-31-26(27(34)32-24)21-12-30-23-10-16(28)4-8-19(21)23/h2-12,14,24,30H,13H2,1H3,(H,32,34)/t24-/m0/s1
InChIKeyXAAGAWLEGUCJIK-DEOSSOPVSA-N
MW640.36 g/mol
LogP5.85
Rot. Bonds4

About (2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one

(2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one (PubChem CID 11093464) has the molecular formula C27H20Br2N4O3S and a molecular weight of 640.36 g/mol. Its IUPAC name is (2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one.

Molecular Properties

Compound Name(2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one
PubChem CID11093464
Molecular FormulaC27H20Br2N4O3S
Molecular Weight640.36 g/mol
Exact Mass637.96
IUPAC Name(2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one
SMILESCc1ccc(S(=O)(=O)n2cc([C@@H]3CN=C(c4c[nH]c5cc(Br)ccc45)C(=O)N3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C27H20Br2N4O3S/c1-15-2-6-18(7-3-15)37(35,36)33-14-22(20-9-5-17(29)11-25(20)33)24-13-31-26(27(34)32-24)21-12-30-23-10-16(28)4-8-19(21)23/h2-12,14,24,30H,13H2,1H3,(H,32,34)/t24-/m0/s1
InChIKeyXAAGAWLEGUCJIK-DEOSSOPVSA-N
XLogP5.85
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.36
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one with MolForge

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Related Compounds

(3s,5r)-3,5-Bis(6-Bromo-1h-Indol-3-Yl)piperazin-2-One
CID 10624851
Hamacanthine A
CID 3037568
CID 460040
CID 460040
Hamacanthin A
CID 461371
(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 25141117
(5S)-3,5-bis(6-bromo-1H-indol-3-yl)-5,6-dihydro-2(1H)-pyrazinone
CID 188235
(2R)-2-(6-bromo-1H-indol-3-yl)-5-(1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one
CID 11452527
3,5-bis(6-bromo-1H-indol-3-yl)-1H-pyrazin-2-one
CID 136995247
(5S)-3,5-bis(6-bromo-1H-indol-3-yl)-2,5-dihydro-1H-pyrazin-6-one
CID 135566581
5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(4-quinolylmethyl)-1H-indole-2-carboxamide
CID 44447122
(E)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-5-phenylpent-2-enamide
CID 44563490
(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide
CID 44563493

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one?
The IUPAC name of (2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one (CID 11093464) is (2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one.
What is the SMILES notation for (2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one?
The canonical SMILES for (2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one is Cc1ccc(S(=O)(=O)n2cc([C@@H]3CN=C(c4c[nH]c5cc(Br)ccc45)C(=O)N3)c3ccc(Br)cc32)cc1.
What is the InChIKey of (2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one?
The InChIKey is XAAGAWLEGUCJIK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H20Br2N4O3S/c1-15-2-6-18(7-3-15)37(35,36)33-14-22(20-9-5-17(29)11-25(20)33)24-13-31-26(27(34)32-24)21-12-30-23-10-16(28)4-8-19(21)23/h2-12,14,24,30H,13H2,1H3,(H,32,34)/t24-/m0/s1.
What are the key properties of (2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one?
(2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one has a molecular weight of 640.36 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one is sourced from PubChem (CID 11093464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).