3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid

C20H22BrN3O5 — CID 4971917

IUPAC3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
SMILESCC(C)(C)N1C(=O)C2C(CCC(=O)O)NC3(C(=O)Nc4ccc(Br)cc43)C2C1=O
InChIInChI=1S/C20H22BrN3O5/c1-19(2,3)24-16(27)14-12(6-7-13(25)26)23-20(15(14)17(24)28)10-8-9(21)4-5-11(10)22-18(20)29/h4-5,8,12,14-15,23H,6-7H2,1-3H3,(H,22,29)(H,25,26)
InChIKeyBJEOWKVAGHAPDE-UHFFFAOYSA-N
MW464.32 g/mol
LogP1.83
Rot. Bonds3

About 3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid

3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid (PubChem CID 4971917) has the molecular formula C20H22BrN3O5 and a molecular weight of 464.32 g/mol. Its IUPAC name is 3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
PubChem CID4971917
Molecular FormulaC20H22BrN3O5
Molecular Weight464.32 g/mol
Exact Mass463.07
IUPAC Name3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
SMILESCC(C)(C)N1C(=O)C2C(CCC(=O)O)NC3(C(=O)Nc4ccc(Br)cc43)C2C1=O
InChIInChI=1S/C20H22BrN3O5/c1-19(2,3)24-16(27)14-12(6-7-13(25)26)23-20(15(14)17(24)28)10-8-9(21)4-5-11(10)22-18(20)29/h4-5,8,12,14-15,23H,6-7H2,1-3H3,(H,22,29)(H,25,26)
InChIKeyBJEOWKVAGHAPDE-UHFFFAOYSA-N
XLogP1.83
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid 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

2-[(1S,3S,3aR,6aS)-5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 29036109
3-(5-tert-butyl-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
CID 4971254
(1S,3R,3aS,6aR)-5-tert-butyl-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124825786
(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910927
2-[(1R,3S,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910452
(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
3-[(1S,3S,3aS,6aS)-5-(4-bromophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 163032275
(1S,3R,3aS,6aS)-5-tert-butyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7642278
(1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41029246
3-[(1S,3R,3aS,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 124824884
3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 7641596
5-tert-butyl-5'-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4901048

Frequently Asked Questions

What is the IUPAC name of 3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid?
The IUPAC name of 3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid (CID 4971917) is 3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid.
What is the SMILES notation for 3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid?
The canonical SMILES for 3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid is CC(C)(C)N1C(=O)C2C(CCC(=O)O)NC3(C(=O)Nc4ccc(Br)cc43)C2C1=O.
What is the InChIKey of 3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid?
The InChIKey is BJEOWKVAGHAPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5/c1-19(2,3)24-16(27)14-12(6-7-13(25)26)23-20(15(14)17(24)28)10-8-9(21)4-5-11(10)22-18(20)29/h4-5,8,12,14-15,23H,6-7H2,1-3H3,(H,22,29)(H,25,26).
What are the key properties of 3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid?
3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid has a molecular weight of 464.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid is sourced from PubChem (CID 4971917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).