(1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C24H24BrN3O4 — CID 51690672

IUPAC(1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2Cc2ccc(O)cc2)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C24H24BrN3O4/c1-3-12(2)28-21(30)19-18(10-13-4-7-15(29)8-5-13)27-24(20(19)22(28)31)16-11-14(25)6-9-17(16)26-23(24)32/h4-9,11-12,18-20,27,29H,3,10H2,1-2H3,(H,26,32)/t12-,18+,19+,20-,24+/m0/s1
InChIKeyQSTHZYIDJKOOMJ-BMCOSUIVSA-N
MW498.38 g/mol
LogP2.92
Rot. Bonds4

About (1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 51690672) has the molecular formula C24H24BrN3O4 and a molecular weight of 498.38 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID51690672
Molecular FormulaC24H24BrN3O4
Molecular Weight498.38 g/mol
Exact Mass497.10
IUPAC Name(1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2Cc2ccc(O)cc2)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C24H24BrN3O4/c1-3-12(2)28-21(30)19-18(10-13-4-7-15(29)8-5-13)27-24(20(19)22(28)31)16-11-14(25)6-9-17(16)26-23(24)32/h4-9,11-12,18-20,27,29H,3,10H2,1-2H3,(H,26,32)/t12-,18+,19+,20-,24+/m0/s1
InChIKeyQSTHZYIDJKOOMJ-BMCOSUIVSA-N
XLogP2.92
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

(1R,3R,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51555192
5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4897667
(1S,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124774672
(1R,3R,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51555175
5-butan-2-yl-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4898760
(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51555191
(1S,3S,3aR,6aS)-1-benzyl-5-[(2R)-butan-2-yl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910434
5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4896470
2-[(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 51555080
3-[(1S,3R,3aS,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 124824884
(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-fluoro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910197
5-butyl-1-[(4-hydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4895731

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 51690672) is (1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2Cc2ccc(O)cc2)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of (1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is QSTHZYIDJKOOMJ-BMCOSUIVSA-N. The full InChI is InChI=1S/C24H24BrN3O4/c1-3-12(2)28-21(30)19-18(10-13-4-7-15(29)8-5-13)27-24(20(19)22(28)31)16-11-14(25)6-9-17(16)26-23(24)32/h4-9,11-12,18-20,27,29H,3,10H2,1-2H3,(H,26,32)/t12-,18+,19+,20-,24+/m0/s1.
What are the key properties of (1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 498.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 51690672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).