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

C20H22ClN3O5 — CID 4971254

IUPAC3-(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
SMILESCC(C)(C)N1C(=O)C2C(CCC(=O)O)NC3(C(=O)Nc4c(Cl)cccc43)C2C1=O
InChIInChI=1S/C20H22ClN3O5/c1-19(2,3)24-16(27)13-11(7-8-12(25)26)23-20(14(13)17(24)28)9-5-4-6-10(21)15(9)22-18(20)29/h4-6,11,13-14,23H,7-8H2,1-3H3,(H,22,29)(H,25,26)
InChIKeyVFWWLSYAUHGTFS-UHFFFAOYSA-N
MW419.87 g/mol
LogP1.72
Rot. Bonds3

About 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

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 (PubChem CID 4971254) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID4971254
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name3-(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
SMILESCC(C)(C)N1C(=O)C2C(CCC(=O)O)NC3(C(=O)Nc4c(Cl)cccc43)C2C1=O
InChIInChI=1S/C20H22ClN3O5/c1-19(2,3)24-16(27)13-11(7-8-12(25)26)23-20(14(13)17(24)28)9-5-4-6-10(21)15(9)22-18(20)29/h4-6,11,13-14,23H,7-8H2,1-3H3,(H,22,29)(H,25,26)
InChIKeyVFWWLSYAUHGTFS-UHFFFAOYSA-N
XLogP1.72
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11910326
3-[(1S,3S,3aR,6aS)-7'-chloro-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 29053169
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
3-[(1S,3R,3aR,6aS)-5-butyl-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 11910587
3-[(1S,3S,3aS,6aS)-5-[(2-chlorophenyl)methyl]-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 162875337
3-[(1S,3S,3aR,6aS)-5-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 40824892
3-[(1S,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 40824896
(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,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910821
3-(5-butan-2-yl-7'-chloro-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
CID 4902474
(1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910351
2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
CID 4896646

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)N1C(=O)C2C(CCC(=O)O)NC3(C(=O)Nc4c(Cl)cccc43)C2C1=O.
What is the InChIKey of 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?
The InChIKey is VFWWLSYAUHGTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-19(2,3)24-16(27)13-11(7-8-12(25)26)23-20(14(13)17(24)28)9-5-4-6-10(21)15(9)22-18(20)29/h4-6,11,13-14,23H,7-8H2,1-3H3,(H,22,29)(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 419.87 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4971254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).