(1S,3S,3aS,6aS)-1-benzyl-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C29H27N3O3 — CID 162926820

IUPAC(1S,3S,3aS,6aS)-1-benzyl-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1ccc2c(c1)[C@]1(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C29H27N3O3/c1-18-12-13-22-21(16-18)29(28(35)30-22)25-24(23(31-29)17-20-10-6-3-7-11-20)26(33)32(27(25)34)15-14-19-8-4-2-5-9-19/h2-13,16,23-25,31H,14-15,17H2,1H3,(H,30,35)/t23-,24+,25+,29+/m0/s1
InChIKeyOGHHVYUYOFZOLH-GYKHTSFTSA-N
MW465.55 g/mol
LogP3.20
Rot. Bonds5

About (1S,3S,3aS,6aS)-1-benzyl-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aS,6aS)-1-benzyl-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 162926820) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is (1S,3S,3aS,6aS)-1-benzyl-5'-methyl-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(1S,3S,3aS,6aS)-1-benzyl-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID162926820
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name(1S,3S,3aS,6aS)-1-benzyl-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1ccc2c(c1)[C@]1(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C29H27N3O3/c1-18-12-13-22-21(16-18)29(28(35)30-22)25-24(23(31-29)17-20-10-6-3-7-11-20)26(33)32(27(25)34)15-14-19-8-4-2-5-9-19/h2-13,16,23-25,31H,14-15,17H2,1H3,(H,30,35)/t23-,24+,25+,29+/m0/s1
InChIKeyOGHHVYUYOFZOLH-GYKHTSFTSA-N
XLogP3.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,3aS,6aS)-1-benzyl-5'-methyl-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

1-benzyl-5'-fluoro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4974836
(1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163082238
(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,3aR,6aS)-1-benzyl-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883275
(1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 125386034
(1S,3R,3aR,6aS)-1-benzyl-5-tert-butyl-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7643737
5-butyl-1-[(4-hydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4895731
(1S,3S,3aR,6aS)-5'-fluoro-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 40986754
(1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163081407
1-benzyl-5'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4900016
(1R,3R,3aR,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40825337
7'-chloro-1-[(4-hydroxyphenyl)methyl]-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4838855

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,6aS)-1-benzyl-5'-methyl-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 (1S,3S,3aS,6aS)-1-benzyl-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 162926820) is (1S,3S,3aS,6aS)-1-benzyl-5'-methyl-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 (1S,3S,3aS,6aS)-1-benzyl-5'-methyl-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 (1S,3S,3aS,6aS)-1-benzyl-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is Cc1ccc2c(c1)[C@]1(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]31)C(=O)N2.
What is the InChIKey of (1S,3S,3aS,6aS)-1-benzyl-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is OGHHVYUYOFZOLH-GYKHTSFTSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-18-12-13-22-21(16-18)29(28(35)30-22)25-24(23(31-29)17-20-10-6-3-7-11-20)26(33)32(27(25)34)15-14-19-8-4-2-5-9-19/h2-13,16,23-25,31H,14-15,17H2,1H3,(H,30,35)/t23-,24+,25+,29+/m0/s1.
What are the key properties of (1S,3S,3aS,6aS)-1-benzyl-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aS,6aS)-1-benzyl-5'-methyl-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 465.55 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aS,6aS)-1-benzyl-5'-methyl-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 162926820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).