(1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C23H21Cl2N3O4 — CID 124774883

IUPAC(1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21
InChIInChI=1S/C23H21Cl2N3O4/c1-10-7-13(24)8-14-18(10)26-22(32)23(14)17-16(19(27-23)11(2)29)20(30)28(21(17)31)9-12-5-3-4-6-15(12)25/h3-8,11,16-17,19,27,29H,9H2,1-2H3,(H,26,32)/t11-,16-,17-,19+,23+/m0/s1
InChIKeyPQBZPXSNEYDBOO-KOVHZAEASA-N
MW474.34 g/mol
LogP2.60
Rot. Bonds3

About (1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 124774883) has the molecular formula C23H21Cl2N3O4 and a molecular weight of 474.34 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[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)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID124774883
Molecular FormulaC23H21Cl2N3O4
Molecular Weight474.34 g/mol
Exact Mass473.09
IUPAC Name(1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21
InChIInChI=1S/C23H21Cl2N3O4/c1-10-7-13(24)8-14-18(10)26-22(32)23(14)17-16(19(27-23)11(2)29)20(30)28(21(17)31)9-12-5-3-4-6-15(12)25/h3-8,11,16-17,19,27,29H,9H2,1-2H3,(H,26,32)/t11-,16-,17-,19+,23+/m0/s1
InChIKeyPQBZPXSNEYDBOO-KOVHZAEASA-N
XLogP2.60
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[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,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
CID 51690473
(1R,3R,3aR,6aS)-5'-chloro-1-[(1R)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6572920
(1R,3S,3aR,6aS)-5'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98655480
(1S,3S,3aR,6aS)-5'-chloro-1-[(1R)-1-hydroxyethyl]-5-(2-methoxyethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7642197
5-[(2-chlorophenyl)methyl]-6',7'-dimethyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4899021
(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
(1S,3S,3aR,6aS)-7'-chloro-5-[(2-chlorophenyl)methyl]-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40983857
(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
(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98655400
(1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51690655

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[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)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 124774883) is (1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[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)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[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)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21.
What is the InChIKey of (1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is PQBZPXSNEYDBOO-KOVHZAEASA-N. The full InChI is InChI=1S/C23H21Cl2N3O4/c1-10-7-13(24)8-14-18(10)26-22(32)23(14)17-16(19(27-23)11(2)29)20(30)28(21(17)31)9-12-5-3-4-6-15(12)25/h3-8,11,16-17,19,27,29H,9H2,1-2H3,(H,26,32)/t11-,16-,17-,19+,23+/m0/s1.
What are the key properties of (1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 474.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 124774883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).