(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

C23H22ClN3O5 — CID 29094133

IUPAC(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
SMILESCOc1ccccc1CN1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C23H22ClN3O5/c1-11(28)19-17-18(23(26-19)14-9-13(24)7-8-15(14)25-22(23)31)21(30)27(20(17)29)10-12-5-3-4-6-16(12)32-2/h3-9,11,17-19,26,28H,10H2,1-2H3,(H,25,31)/t11-,17-,18-,19-,23-/m0/s1
InChIKeySJIZLSKWOMRBFP-BWCBDTGESA-N
MW455.90 g/mol
LogP1.65
Rot. Bonds4

About (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

(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 (PubChem CID 29094133) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID29094133
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name(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
SMILESCOc1ccccc1CN1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C23H22ClN3O5/c1-11(28)19-17-18(23(26-19)14-9-13(24)7-8-15(14)25-22(23)31)21(30)27(20(17)29)10-12-5-3-4-6-16(12)32-2/h3-9,11,17-19,26,28H,10H2,1-2H3,(H,25,31)/t11-,17-,18-,19-,23-/m0/s1
InChIKeySJIZLSKWOMRBFP-BWCBDTGESA-N
XLogP1.65
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
CID 163025161
(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98658438
(1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163050833
(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-[(2R)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98655579
(1R,3S,3aR,6aS)-5'-chloro-5-[(4-fluorophenyl)methyl]-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51529001

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1CN1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is SJIZLSKWOMRBFP-BWCBDTGESA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-11(28)19-17-18(23(26-19)14-9-13(24)7-8-15(14)25-22(23)31)21(30)27(20(17)29)10-12-5-3-4-6-16(12)32-2/h3-9,11,17-19,26,28H,10H2,1-2H3,(H,25,31)/t11-,17-,18-,19-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.90 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 29094133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).