(1R,3S,3aR,6aS)-5'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C25H27N3O4 — CID 26879790

IUPAC(1R,3S,3aR,6aS)-5'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCc1ccc2c(c1)[C@]1(N[C@@H]([C@@H](C)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2
InChIInChI=1S/C25H27N3O4/c1-3-15-9-10-18-17(13-15)25(24(32)26-18)20-19(21(27-25)14(2)29)22(30)28(23(20)31)12-11-16-7-5-4-6-8-16/h4-10,13-14,19-21,27,29H,3,11-12H2,1-2H3,(H,26,32)/t14-,19+,20+,21+,25-/m1/s1
InChIKeyWZMLRSVHAXQUKU-CNGLCLGJSA-N
MW433.51 g/mol
LogP1.59
Rot. Bonds5

About (1R,3S,3aR,6aS)-5'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3S,3aR,6aS)-5'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 26879790) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)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'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID26879790
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(1R,3S,3aR,6aS)-5'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCc1ccc2c(c1)[C@]1(N[C@@H]([C@@H](C)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2
InChIInChI=1S/C25H27N3O4/c1-3-15-9-10-18-17(13-15)25(24(32)26-18)20-19(21(27-25)14(2)29)22(30)28(23(20)31)12-11-16-7-5-4-6-8-16/h4-10,13-14,19-21,27,29H,3,11-12H2,1-2H3,(H,26,32)/t14-,19+,20+,21+,25-/m1/s1
InChIKeyWZMLRSVHAXQUKU-CNGLCLGJSA-N
XLogP1.59
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.59
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'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)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

5'-chloro-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4839752
(1S,3R,3aR,6aR)-5'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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5'-bromo-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4870301
(1R,3R,3aR,6aS)-5'-fluoro-1-[(1S)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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(1R,3S,3aR,6aS)-5-butyl-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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(1R,3R,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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(1S,3S,3aR,6aS)-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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(1S,3S,3aS,6aS)-6'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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(1S,3R,3aR,6aS)-5-butyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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(1S,3R,3aR,6aS)-5'-fluoro-5-[(4-fluorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41076674
(1S,3S,3aR,6aS)-5'-fluoro-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40986754

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)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'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 26879790) is (1R,3S,3aR,6aS)-5'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)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'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)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'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCc1ccc2c(c1)[C@]1(N[C@@H]([C@@H](C)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2.
What is the InChIKey of (1R,3S,3aR,6aS)-5'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is WZMLRSVHAXQUKU-CNGLCLGJSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-15-9-10-18-17(13-15)25(24(32)26-18)20-19(21(27-25)14(2)29)22(30)28(23(20)31)12-11-16-7-5-4-6-8-16/h4-10,13-14,19-21,27,29H,3,11-12H2,1-2H3,(H,26,32)/t14-,19+,20+,21+,25-/m1/s1.
What are the key properties of (1R,3S,3aR,6aS)-5'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3S,3aR,6aS)-5'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 433.51 g/mol, XLogP of 1.59, 5 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'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 26879790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).