benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate

C24H22BrN3O4 — CID 56595344

IUPACbenzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate
SMILESO=C1N[C@@H](Cc2cn(C(=O)OCc3ccccc3)c3cc(Br)ccc23)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C24H22BrN3O4/c25-17-8-9-18-16(11-19-23(30)27-10-4-7-20(27)22(29)26-19)13-28(21(18)12-17)24(31)32-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,12-13,19-20H,4,7,10-11,14H2,(H,26,29)/t19-,20-/m0/s1
InChIKeyXCBCEDQEDADAQX-PMACEKPBSA-N
MW496.36 g/mol
LogP3.62
Rot. Bonds4

About benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate

benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate (PubChem CID 56595344) has the molecular formula C24H22BrN3O4 and a molecular weight of 496.36 g/mol. Its IUPAC name is benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate
PubChem CID56595344
Molecular FormulaC24H22BrN3O4
Molecular Weight496.36 g/mol
Exact Mass495.08
IUPAC Namebenzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate
SMILESO=C1N[C@@H](Cc2cn(C(=O)OCc3ccccc3)c3cc(Br)ccc23)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C24H22BrN3O4/c25-17-8-9-18-16(11-19-23(30)27-10-4-7-20(27)22(29)26-19)13-28(21(18)12-17)24(31)32-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,12-13,19-20H,4,7,10-11,14H2,(H,26,29)/t19-,20-/m0/s1
InChIKeyXCBCEDQEDADAQX-PMACEKPBSA-N
XLogP3.62
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate with MolForge

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Related Compounds

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CID 10771401
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CID 58726048
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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate?
The IUPAC name of benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate (CID 56595344) is benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate.
What is the SMILES notation for benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate?
The canonical SMILES for benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate is O=C1N[C@@H](Cc2cn(C(=O)OCc3ccccc3)c3cc(Br)ccc23)C(=O)N2CCC[C@@H]12.
What is the InChIKey of benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate?
The InChIKey is XCBCEDQEDADAQX-PMACEKPBSA-N. The full InChI is InChI=1S/C24H22BrN3O4/c25-17-8-9-18-16(11-19-23(30)27-10-4-7-20(27)22(29)26-19)13-28(21(18)12-17)24(31)32-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,12-13,19-20H,4,7,10-11,14H2,(H,26,29)/t19-,20-/m0/s1.
What are the key properties of benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate?
benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate has a molecular weight of 496.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate is sourced from PubChem (CID 56595344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).