(1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C19H20FN3O3 — CID 40901605

IUPAC(1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESC=CCN1C(=O)[C@@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O
InChIInChI=1S/C19H20FN3O3/c1-4-7-23-16(24)13-14(17(23)25)19(22-15(13)9(2)3)11-8-10(20)5-6-12(11)21-18(19)26/h4-6,8-9,13-15,22H,1,7H2,2-3H3,(H,21,26)/t13-,14-,15+,19-/m0/s1
InChIKeyKKLGMHMENFHEAW-ZTENYAIWSA-N
MW357.39 g/mol
LogP1.39
Rot. Bonds3

About (1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 40901605) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID40901605
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name(1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESC=CCN1C(=O)[C@@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O
InChIInChI=1S/C19H20FN3O3/c1-4-7-23-16(24)13-14(17(23)25)19(22-15(13)9(2)3)11-8-10(20)5-6-12(11)21-18(19)26/h4-6,8-9,13-15,22H,1,7H2,2-3H3,(H,21,26)/t13-,14-,15+,19-/m0/s1
InChIKeyKKLGMHMENFHEAW-ZTENYAIWSA-N
XLogP1.39
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[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 (1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 40901605) is (1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is C=CCN1C(=O)[C@@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O.
What is the InChIKey of (1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is KKLGMHMENFHEAW-ZTENYAIWSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-4-7-23-16(24)13-14(17(23)25)19(22-15(13)9(2)3)11-8-10(20)5-6-12(11)21-18(19)26/h4-6,8-9,13-15,22H,1,7H2,2-3H3,(H,21,26)/t13-,14-,15+,19-/m0/s1.
What are the key properties of (1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 357.39 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,6aS)-5'-fluoro-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 40901605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).