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

C27H31N3O5 — CID 29054708

IUPAC(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOc1ccc(CCN2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(N[C@@H]3CC(C)C)C(=O)Nc3ccccc32)cc1OC
InChIInChI=1S/C27H31N3O5/c1-15(2)13-19-22-23(27(29-19)17-7-5-6-8-18(17)28-26(27)33)25(32)30(24(22)31)12-11-16-9-10-20(34-3)21(14-16)35-4/h5-10,14-15,19,22-23,29H,11-13H2,1-4H3,(H,28,33)/t19-,22-,23+,27-/m1/s1
InChIKeyWERCRISNVZOEAQ-YRCDICCDSA-N
MW477.56 g/mol
LogP2.71
Rot. Bonds7

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

(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 29054708) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)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-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID29054708
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOc1ccc(CCN2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(N[C@@H]3CC(C)C)C(=O)Nc3ccccc32)cc1OC
InChIInChI=1S/C27H31N3O5/c1-15(2)13-19-22-23(27(29-19)17-7-5-6-8-18(17)28-26(27)33)25(32)30(24(22)31)12-11-16-9-10-20(34-3)21(14-16)35-4/h5-10,14-15,19,22-23,29H,11-13H2,1-4H3,(H,28,33)/t19-,22-,23+,27-/m1/s1
InChIKeyWERCRISNVZOEAQ-YRCDICCDSA-N
XLogP2.71
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)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

2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 29094370
(1S,3R,3aR,6aS)-5'-bromo-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 92508432
(1R,3R,3aR,6aS)-5'-chloro-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 40971661
(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
2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 29053000
(1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98451831
5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 44663882
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
(1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7643232
(1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7645978
(1S,3R,3aR,6aS)-5'-fluoro-5-(2-methoxyethyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7646175

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)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-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 29054708) is (1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)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-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)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-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COc1ccc(CCN2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(N[C@@H]3CC(C)C)C(=O)Nc3ccccc32)cc1OC.
What is the InChIKey of (1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is WERCRISNVZOEAQ-YRCDICCDSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-15(2)13-19-22-23(27(29-19)17-7-5-6-8-18(17)28-26(27)33)25(32)30(24(22)31)12-11-16-9-10-20(34-3)21(14-16)35-4/h5-10,14-15,19,22-23,29H,11-13H2,1-4H3,(H,28,33)/t19-,22-,23+,27-/m1/s1.
What are the key properties of (1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 477.56 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 29054708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).