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

C23H22BrN3O4 — CID 4870301

IUPAC5'-bromo-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC(O)C1NC2(C(=O)Nc3ccc(Br)cc32)C2C(=O)N(CCc3ccccc3)C(=O)C12
InChIInChI=1S/C23H22BrN3O4/c1-12(28)19-17-18(21(30)27(20(17)29)10-9-13-5-3-2-4-6-13)23(26-19)15-11-14(24)7-8-16(15)25-22(23)31/h2-8,11-12,17-19,26,28H,9-10H2,1H3,(H,25,31)
InChIKeyKMYUCEWSWQJKDB-UHFFFAOYSA-N
MW484.35 g/mol
LogP1.79
Rot. Bonds4

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

5'-bromo-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 4870301) has the molecular formula C23H22BrN3O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is 5'-bromo-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name5'-bromo-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID4870301
Molecular FormulaC23H22BrN3O4
Molecular Weight484.35 g/mol
Exact Mass483.08
IUPAC Name5'-bromo-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC(O)C1NC2(C(=O)Nc3ccc(Br)cc32)C2C(=O)N(CCc3ccccc3)C(=O)C12
InChIInChI=1S/C23H22BrN3O4/c1-12(28)19-17-18(21(30)27(20(17)29)10-9-13-5-3-2-4-6-13)23(26-19)15-11-14(24)7-8-16(15)25-22(23)31/h2-8,11-12,17-19,26,28H,9-10H2,1H3,(H,25,31)
InChIKeyKMYUCEWSWQJKDB-UHFFFAOYSA-N
XLogP1.79
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5'-bromo-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5'-chloro-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4839752
(1S,3R,3aR,6aR)-5'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163025161
(1R,3S,3aR,6aS)-5'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26879790
(1R,3R,3aR,6aS)-5'-fluoro-1-[(1S)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41075082
(1S,3R,3aR,6aS)-5'-bromo-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 92508432
(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
(1S,3S,3aR,6aS)-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51690473
(1R,3S,3aR,6aS)-5-butyl-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98655532
(1S,3S,3aS,6aS)-6'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163081964
(1S,3R,3aR,6aS)-5-butyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7693441
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
(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

Frequently Asked Questions

What is the IUPAC name of 5'-bromo-1-(1-hydroxyethyl)-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 5'-bromo-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 4870301) is 5'-bromo-1-(1-hydroxyethyl)-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 5'-bromo-1-(1-hydroxyethyl)-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 5'-bromo-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CC(O)C1NC2(C(=O)Nc3ccc(Br)cc32)C2C(=O)N(CCc3ccccc3)C(=O)C12.
What is the InChIKey of 5'-bromo-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is KMYUCEWSWQJKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4/c1-12(28)19-17-18(21(30)27(20(17)29)10-9-13-5-3-2-4-6-13)23(26-19)15-11-14(24)7-8-16(15)25-22(23)31/h2-8,11-12,17-19,26,28H,9-10H2,1H3,(H,25,31).
What are the key properties of 5'-bromo-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
5'-bromo-1-(1-hydroxyethyl)-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 484.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-1-(1-hydroxyethyl)-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 4870301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).