(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

C23H21Cl2N3O3 — CID 40983857

IUPAC(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
SMILESCC(C)[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21
InChIInChI=1S/C23H21Cl2N3O3/c1-11(2)18-16-17(21(30)28(20(16)29)10-12-6-3-4-8-14(12)24)23(27-18)13-7-5-9-15(25)19(13)26-22(23)31/h3-9,11,16-18,27H,10H2,1-2H3,(H,26,31)/t16-,17-,18-,23+/m0/s1
InChIKeyYYHVMDIZWSYNEJ-DWKCODDLSA-N
MW458.35 g/mol
LogP3.57
Rot. Bonds3

About (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

(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 (PubChem CID 40983857) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40983857
Molecular FormulaC23H21Cl2N3O3
Molecular Weight458.35 g/mol
Exact Mass457.10
IUPAC Name(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
SMILESCC(C)[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21
InChIInChI=1S/C23H21Cl2N3O3/c1-11(2)18-16-17(21(30)28(20(16)29)10-12-6-3-4-8-14(12)24)23(27-18)13-7-5-9-15(25)19(13)26-22(23)31/h3-9,11,16-18,27H,10H2,1-2H3,(H,26,31)/t16-,17-,18-,23+/m0/s1
InChIKeyYYHVMDIZWSYNEJ-DWKCODDLSA-N
XLogP3.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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,3aR,6aS)-7'-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 40977359
7'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4972150
(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
(1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7645410
(1R,3R,3aR,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7642365
(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-[(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
3-[(1S,3S,3aS,6aS)-5-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 162875337
(1R,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7642323
3-[(1S,3S,3aS,6aS)-5-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163079807

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21.
What is the InChIKey of (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?
The InChIKey is YYHVMDIZWSYNEJ-DWKCODDLSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c1-11(2)18-16-17(21(30)28(20(16)29)10-12-6-3-4-8-14(12)24)23(27-18)13-7-5-9-15(25)19(13)26-22(23)31/h3-9,11,16-18,27H,10H2,1-2H3,(H,26,31)/t16-,17-,18-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40983857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).