N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide

C25H26N4O4S — CID 124767250

IUPACN-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide
SMILESCSCC[C@@H]1N[C@]2(C(=O)N(C)c3ccccc32)[C@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]12
InChIInChI=1S/C25H26N4O4S/c1-14(30)26-15-8-10-16(11-9-15)29-22(31)20-18(12-13-34-3)27-25(21(20)23(29)32)17-6-4-5-7-19(17)28(2)24(25)33/h4-11,18,20-21,27H,12-13H2,1-3H3,(H,26,30)/t18-,20-,21+,25-/m0/s1
InChIKeyDEFJFUFALZXFTQ-MGPQRACWSA-N
MW478.57 g/mol
LogP2.35
Rot. Bonds5

About N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide

N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide (PubChem CID 124767250) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide
PubChem CID124767250
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC NameN-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide
SMILESCSCC[C@@H]1N[C@]2(C(=O)N(C)c3ccccc32)[C@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]12
InChIInChI=1S/C25H26N4O4S/c1-14(30)26-15-8-10-16(11-9-15)29-22(31)20-18(12-13-34-3)27-25(21(20)23(29)32)17-6-4-5-7-19(17)28(2)24(25)33/h4-11,18,20-21,27H,12-13H2,1-3H3,(H,26,30)/t18-,20-,21+,25-/m0/s1
InChIKeyDEFJFUFALZXFTQ-MGPQRACWSA-N
XLogP2.35
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide with MolForge

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Related Compounds

N-[4-[(1S,3R,3aS,6aS)-1-ethyl-1'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide
CID 26517721
(1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 99736997
(1S,3R,3aR,6aS)-1'-(2-methylprop-2-enyl)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 42554498
(1R,3R,3aR,6aS)-5-(4-chlorophenyl)-1'-(3-chloropropyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 51538211
ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate
CID 4916569
(1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 124783850
2-[(1S,3S,3aS,6aS)-5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide
CID 98398163
2-[5-(4-acetamidophenyl)-1'-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]acetamide
CID 3440148
(1S,3R,3aR,6aR)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6352382
(1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 11947454
2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide
CID 3384950
(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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide (CID 124767250) is N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide is CSCC[C@@H]1N[C@]2(C(=O)N(C)c3ccccc32)[C@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]12.
What is the InChIKey of N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide?
The InChIKey is DEFJFUFALZXFTQ-MGPQRACWSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-14(30)26-15-8-10-16(11-9-15)29-22(31)20-18(12-13-34-3)27-25(21(20)23(29)32)17-6-4-5-7-19(17)28(2)24(25)33/h4-11,18,20-21,27H,12-13H2,1-3H3,(H,26,30)/t18-,20-,21+,25-/m0/s1.
What are the key properties of N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide?
N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide has a molecular weight of 478.57 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,3R,3aS,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide is sourced from PubChem (CID 124767250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).