(1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C26H29N3O3S — CID 26883360

IUPAC(1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCSCC[C@H]1N[C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C26H29N3O3S/c1-15-9-10-18-22(16(15)2)27-25(32)26(18)21-20(19(28-26)12-14-33-3)23(30)29(24(21)31)13-11-17-7-5-4-6-8-17/h4-10,19-21,28H,11-14H2,1-3H3,(H,27,32)/t19-,20-,21+,26-/m1/s1
InChIKeyNTSBYAHMGYMEAV-XCBFCAQUSA-N
MW463.60 g/mol
LogP3.02
Rot. Bonds6

About (1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 26883360) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID26883360
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name(1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCSCC[C@H]1N[C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C26H29N3O3S/c1-15-9-10-18-22(16(15)2)27-25(32)26(18)21-20(19(28-26)12-14-33-3)23(30)29(24(21)31)13-11-17-7-5-4-6-8-17/h4-10,19-21,28H,11-14H2,1-3H3,(H,27,32)/t19-,20-,21+,26-/m1/s1
InChIKeyNTSBYAHMGYMEAV-XCBFCAQUSA-N
XLogP3.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[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,3R,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883354
(1R,3S,3aS,6aS)-6'-chloro-7'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162872632
(1S,3S,3aR,6aR)-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162876602
(1R,3R,3aR,6aS)-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40825112
1-[(4-hydroxyphenyl)methyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4838862
(1R,3S,3aR,6aS)-5'-methyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883394
(1R,3R,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162869608
3-[7'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 4839765
3-[(1S,3S,3aS,6aS)-5-butyl-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 7641142
3-[(1R,3R,3aR,6aS)-5-butyl-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 11910141
6'-chloro-1,7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4970230
(1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 125344934

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 26883360) is (1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CSCC[C@H]1N[C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is NTSBYAHMGYMEAV-XCBFCAQUSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-15-9-10-18-22(16(15)2)27-25(32)26(18)21-20(19(28-26)12-14-33-3)23(30)29(24(21)31)13-11-17-7-5-4-6-8-17/h4-10,19-21,28H,11-14H2,1-3H3,(H,27,32)/t19-,20-,21+,26-/m1/s1.
What are the key properties of (1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 463.60 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 26883360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).