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

C25H25Cl2N3O3 — CID 124812728

IUPAC(1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESCC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)[C@H]2C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C25H25Cl2N3O3/c1-13(2)10-18-20-21(23(32)29(3)22(20)31)25(28-18)15-6-4-5-7-19(15)30(24(25)33)12-14-8-9-16(26)17(27)11-14/h4-9,11,13,18,20-21,28H,10,12H2,1-3H3/t18-,20-,21+,25-/m0/s1
InChIKeyXBNNTUGQOATRFW-MGPQRACWSA-N
MW486.40 g/mol
LogP3.98
Rot. Bonds4

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

(1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 124812728) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
PubChem CID124812728
Molecular FormulaC25H25Cl2N3O3
Molecular Weight486.40 g/mol
Exact Mass485.13
IUPAC Name(1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESCC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)[C@H]2C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C25H25Cl2N3O3/c1-13(2)10-18-20-21(23(32)29(3)22(20)31)25(28-18)15-6-4-5-7-19(15)30(24(25)33)12-14-8-9-16(26)17(27)11-14/h4-9,11,13,18,20-21,28H,10,12H2,1-3H3/t18-,20-,21+,25-/m0/s1
InChIKeyXBNNTUGQOATRFW-MGPQRACWSA-N
XLogP3.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione with MolForge

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Related Compounds

(1R,3R,3aR,6aS)-5-benzyl-1'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 6558757
(1S,3R,3aS,6aR)-5-benzyl-1'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 124823335
(1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 99983569
(1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 99737061
(1S,3S,3aR,6aS)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 11896946
1'-benzyl-1-ethyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 3569950
(1S,3R,3aR,6aR)-5-(4-chlorophenyl)-1'-[(4-fluorophenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 92538371
(1R,3R,3aR,6aS)-1'-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 6558616
(1R,3S,3aR,6aS)-5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 51506972
5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 4916557
(1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
CID 98217885
(1R,3R,3aR,6aS)-5'-chloro-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40971661

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 124812728) is (1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)[C@H]2C(=O)N(C)C(=O)[C@@H]12.
What is the InChIKey of (1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The InChIKey is XBNNTUGQOATRFW-MGPQRACWSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-13(2)10-18-20-21(23(32)29(3)22(20)31)25(28-18)15-6-4-5-7-19(15)30(24(25)33)12-14-8-9-16(26)17(27)11-14/h4-9,11,13,18,20-21,28H,10,12H2,1-3H3/t18-,20-,21+,25-/m0/s1.
What are the key properties of (1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
(1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 486.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 124812728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).