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

C23H23N3O5 — CID 163080796

IUPAC(1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOc1ccccc1CN1C(=O)[C@H]2[C@@H]([C@H](C)O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C23H23N3O5/c1-12(27)19-17-18(23(25-19)14-8-4-5-9-15(14)24-22(23)30)21(29)26(20(17)28)11-13-7-3-6-10-16(13)31-2/h3-10,12,17-19,25,27H,11H2,1-2H3,(H,24,30)/t12-,17+,18-,19+,23-/m0/s1
InChIKeyKFVSZFOJGLIEBA-BTEUIGDQSA-N
MW421.45 g/mol
LogP1.00
Rot. Bonds4

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

(1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 163080796) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID163080796
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOc1ccccc1CN1C(=O)[C@H]2[C@@H]([C@H](C)O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C23H23N3O5/c1-12(27)19-17-18(23(25-19)14-8-4-5-9-15(14)24-22(23)30)21(29)26(20(17)28)11-13-7-3-6-10-16(13)31-2/h3-10,12,17-19,25,27H,11H2,1-2H3,(H,24,30)/t12-,17+,18-,19+,23-/m0/s1
InChIKeyKFVSZFOJGLIEBA-BTEUIGDQSA-N
XLogP1.00
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)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'-chloro-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 29094133
(1R,3S,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162902720
(1R,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51690452
(1R,3S,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163014796
(1R,3R,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6573323
2-[(1S,3S,3aR,6aS)-5-[(2-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 29094037
(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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(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
(1R,3R,3aR,6aS)-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 92506655
5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4894041
(1S,3R,3aR,6aS)-5-cyclopentyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7093381

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 163080796) is (1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)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 (1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COc1ccccc1CN1C(=O)[C@H]2[C@@H]([C@H](C)O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is KFVSZFOJGLIEBA-BTEUIGDQSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-12(27)19-17-18(23(25-19)14-8-4-5-9-15(14)24-22(23)30)21(29)26(20(17)28)11-13-7-3-6-10-16(13)31-2/h3-10,12,17-19,25,27H,11H2,1-2H3,(H,24,30)/t12-,17+,18-,19+,23-/m0/s1.
What are the key properties of (1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 421.45 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 163080796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).