2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

C22H19ClN4O5 — CID 6354481

IUPAC2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C22H19ClN4O5/c1-32-15-7-6-10(23)8-14(15)27-19(29)17-13(9-16(24)28)26-22(18(17)20(27)30)11-4-2-3-5-12(11)25-21(22)31/h2-8,13,17-18,26H,9H2,1H3,(H2,24,28)(H,25,31)/t13-,17-,18-,22-/m0/s1
InChIKeyQUYBGSKJGHEJLJ-GJDLODDASA-N
MW454.87 g/mol
LogP1.15
Rot. Bonds4

About 2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 6354481) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is 2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
PubChem CID6354481
Molecular FormulaC22H19ClN4O5
Molecular Weight454.87 g/mol
Exact Mass454.10
IUPAC Name2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C22H19ClN4O5/c1-32-15-7-6-10(23)8-14(15)27-19(29)17-13(9-16(24)28)26-22(18(17)20(27)30)11-4-2-3-5-12(11)25-21(22)31/h2-8,13,17-18,26H,9H2,1H3,(H2,24,28)(H,25,31)/t13-,17-,18-,22-/m0/s1
InChIKeyQUYBGSKJGHEJLJ-GJDLODDASA-N
XLogP1.15
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide with MolForge

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Related Compounds

2-[(1S,3R,3aR,6aR)-5-(2-methoxy-5-nitrophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 6357979
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
2-[(1S,3S,3aR,6aS)-5-(2-methyl-4-nitrophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 98195265
2-[(1S,3R,3aR,6aS)-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910007
ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 40824631
2-[(1R,3S,3aR,6aS)-5'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910693
2-[(1R,3S,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910452
2-[(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 51555080
5-(2,4-dichlorophenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4894431
(1S,3S,3aR,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6588873
2-(5-cyclopentyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
CID 4835407
2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 29094370

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
The IUPAC name of 2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 6354481) is 2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.
What is the SMILES notation for 2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
The canonical SMILES for 2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.
What is the InChIKey of 2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
The InChIKey is QUYBGSKJGHEJLJ-GJDLODDASA-N. The full InChI is InChI=1S/C22H19ClN4O5/c1-32-15-7-6-10(23)8-14(15)27-19(29)17-13(9-16(24)28)26-22(18(17)20(27)30)11-4-2-3-5-12(11)25-21(22)31/h2-8,13,17-18,26H,9H2,1H3,(H2,24,28)(H,25,31)/t13-,17-,18-,22-/m0/s1.
What are the key properties of 2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide has a molecular weight of 454.87 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is sourced from PubChem (CID 6354481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).