(1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C25H27N3O5 — CID 29053436

IUPAC(1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O
InChIInChI=1S/C25H27N3O5/c1-13-10-14(2)21-17(11-13)25(24(32)26-21)20-19(22(30)28(23(20)31)8-9-33-3)18(27-25)12-15-4-6-16(29)7-5-15/h4-7,10-11,18-20,27,29H,8-9,12H2,1-3H3,(H,26,32)/t18-,19+,20-,25+/m0/s1
InChIKeyAFTUVLJUYFUBFM-PBQROFAYSA-N
MW449.51 g/mol
LogP1.62
Rot. Bonds5

About (1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 29053436) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID29053436
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O
InChIInChI=1S/C25H27N3O5/c1-13-10-14(2)21-17(11-13)25(24(32)26-21)20-19(22(30)28(23(20)31)8-9-33-3)18(27-25)12-15-4-6-16(29)7-5-15/h4-7,10-11,18-20,27,29H,8-9,12H2,1-3H3,(H,26,32)/t18-,19+,20-,25+/m0/s1
InChIKeyAFTUVLJUYFUBFM-PBQROFAYSA-N
XLogP1.62
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[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

(1S,3R,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41029285
(1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163081407
(1R,3R,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40986649
(1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40916581
(1R,3R,3aR,6aS)-1-benzyl-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883275
7'-chloro-1-[(4-hydroxyphenyl)methyl]-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4838855
(1S,3R,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41067453
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
2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 29094275
(1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7646265
1-[(4-hydroxyphenyl)methyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4838862
3-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163082108

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 29053436) is (1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O.
What is the InChIKey of (1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is AFTUVLJUYFUBFM-PBQROFAYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-13-10-14(2)21-17(11-13)25(24(32)26-21)20-19(22(30)28(23(20)31)8-9-33-3)18(27-25)12-15-4-6-16(29)7-5-15/h4-7,10-11,18-20,27,29H,8-9,12H2,1-3H3,(H,26,32)/t18-,19+,20-,25+/m0/s1.
What are the key properties of (1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 449.51 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 29053436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).