1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C28H24ClN3O4 — CID 73400448

IUPAC1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1C2C(C(O)c3ccc(Cl)cc3)NC3(C(=O)Nc4ccccc43)C2C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H24ClN3O4/c29-18-12-10-17(11-13-18)24(33)23-21-22(28(31-23)19-8-4-5-9-20(19)30-27(28)36)26(35)32(25(21)34)15-14-16-6-2-1-3-7-16/h1-13,21-24,31,33H,14-15H2,(H,30,36)
InChIKeyGBUPVDBJOJQTGR-UHFFFAOYSA-N
MW501.97 g/mol
LogP3.04
Rot. Bonds5

About 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 73400448) has the molecular formula C28H24ClN3O4 and a molecular weight of 501.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID73400448
Molecular FormulaC28H24ClN3O4
Molecular Weight501.97 g/mol
Exact Mass501.15
IUPAC Name1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1C2C(C(O)c3ccc(Cl)cc3)NC3(C(=O)Nc4ccccc43)C2C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H24ClN3O4/c29-18-12-10-17(11-13-18)24(33)23-21-22(28(31-23)19-8-4-5-9-20(19)30-27(28)36)26(35)32(25(21)34)15-14-16-6-2-1-3-7-16/h1-13,21-24,31,33H,14-15H2,(H,30,36)
InChIKeyGBUPVDBJOJQTGR-UHFFFAOYSA-N
XLogP3.04
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4-chlorophenyl)-hydroxymethyl]-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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-hydroxymethyl]-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 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 73400448) is 1-[(4-chlorophenyl)-hydroxymethyl]-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 1-[(4-chlorophenyl)-hydroxymethyl]-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 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is O=C1C2C(C(O)c3ccc(Cl)cc3)NC3(C(=O)Nc4ccccc43)C2C(=O)N1CCc1ccccc1.
What is the InChIKey of 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is GBUPVDBJOJQTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O4/c29-18-12-10-17(11-13-18)24(33)23-21-22(28(31-23)19-8-4-5-9-20(19)30-27(28)36)26(35)32(25(21)34)15-14-16-6-2-1-3-7-16/h1-13,21-24,31,33H,14-15H2,(H,30,36).
What are the key properties of 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
1-[(4-chlorophenyl)-hydroxymethyl]-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 501.97 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-hydroxymethyl]-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 73400448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).