(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

C24H25N3O5 — CID 51555191

IUPAC(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
SMILESCC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@@H]2Cc2ccc(O)c(O)c2)C(=O)Nc2ccccc21
InChIInChI=1S/C24H25N3O5/c1-3-12(2)27-21(30)19-16(10-13-8-9-17(28)18(29)11-13)26-24(20(19)22(27)31)14-6-4-5-7-15(14)25-23(24)32/h4-9,11-12,16,19-20,26,28-29H,3,10H2,1-2H3,(H,25,32)/t12-,16+,19+,20-,24-/m0/s1
InChIKeyIIPOPJAOWOLIQU-GXDMMTTBSA-N
MW435.48 g/mol
LogP1.86
Rot. Bonds4

About (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

(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 (PubChem CID 51555191) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51555191
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name(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
SMILESCC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@@H]2Cc2ccc(O)c(O)c2)C(=O)Nc2ccccc21
InChIInChI=1S/C24H25N3O5/c1-3-12(2)27-21(30)19-16(10-13-8-9-17(28)18(29)11-13)26-24(20(19)22(27)31)14-6-4-5-7-15(14)25-23(24)32/h4-9,11-12,16,19-20,26,28-29H,3,10H2,1-2H3,(H,25,32)/t12-,16+,19+,20-,24-/m0/s1
InChIKeyIIPOPJAOWOLIQU-GXDMMTTBSA-N
XLogP1.86
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(1S,3R,3aR,6aS)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41067435
5-butan-2-yl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4871033
(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910759
3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
CID 4896180
(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
(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
(1R,3R,3aR,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40825337
(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910171
(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51555096

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@@H]2Cc2ccc(O)c(O)c2)C(=O)Nc2ccccc21.
What is the InChIKey of (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?
The InChIKey is IIPOPJAOWOLIQU-GXDMMTTBSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-3-12(2)27-21(30)19-16(10-13-8-9-17(28)18(29)11-13)26-24(20(19)22(27)31)14-6-4-5-7-15(14)25-23(24)32/h4-9,11-12,16,19-20,26,28-29H,3,10H2,1-2H3,(H,25,32)/t12-,16+,19+,20-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.48 g/mol, XLogP of 1.86, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51555191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).