3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

C22H18FN3O5 — CID 6585442

IUPAC3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12
InChIInChI=1S/C22H18FN3O5/c23-11-5-7-12(8-6-11)26-19(29)17-15(9-10-16(27)28)25-22(18(17)20(26)30)13-3-1-2-4-14(13)24-21(22)31/h1-8,15,17-18,25H,9-10H2,(H,24,31)(H,27,28)/t15-,17+,18-,22-/m0/s1
InChIKeyYSVJTXVJNNVOQX-PBWVOLNLSA-N
MW423.40 g/mol
LogP1.62
Rot. Bonds4

About 3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (PubChem CID 6585442) has the molecular formula C22H18FN3O5 and a molecular weight of 423.40 g/mol. Its IUPAC name is 3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-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-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
PubChem CID6585442
Molecular FormulaC22H18FN3O5
Molecular Weight423.40 g/mol
Exact Mass423.12
IUPAC Name3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12
InChIInChI=1S/C22H18FN3O5/c23-11-5-7-12(8-6-11)26-19(29)17-15(9-10-16(27)28)25-22(18(17)20(26)30)13-3-1-2-4-14(13)24-21(22)31/h1-8,15,17-18,25H,9-10H2,(H,24,31)(H,27,28)/t15-,17+,18-,22-/m0/s1
InChIKeyYSVJTXVJNNVOQX-PBWVOLNLSA-N
XLogP1.62
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-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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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-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-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (CID 6585442) is 3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-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-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-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-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12.
What is the InChIKey of 3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?
The InChIKey is YSVJTXVJNNVOQX-PBWVOLNLSA-N. The full InChI is InChI=1S/C22H18FN3O5/c23-11-5-7-12(8-6-11)26-19(29)17-15(9-10-16(27)28)25-22(18(17)20(26)30)13-3-1-2-4-14(13)24-21(22)31/h1-8,15,17-18,25H,9-10H2,(H,24,31)(H,27,28)/t15-,17+,18-,22-/m0/s1.
What are the key properties of 3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?
3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-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 423.40 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-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 6585442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).