(1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C26H19ClFN3O4 — CID 40979116

IUPAC(1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C26H19ClFN3O4/c27-14-2-1-3-16(11-14)31-23(33)21-20(10-13-4-7-17(32)8-5-13)30-26(22(21)24(31)34)18-12-15(28)6-9-19(18)29-25(26)35/h1-9,11-12,20-22,30,32H,10H2,(H,29,35)/t20-,21+,22-,26+/m0/s1
InChIKeyFNUQXOLZOTYMHU-IMIIHFCZSA-N
MW491.91 g/mol
LogP3.35
Rot. Bonds3

About (1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 40979116) has the molecular formula C26H19ClFN3O4 and a molecular weight of 491.91 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID40979116
Molecular FormulaC26H19ClFN3O4
Molecular Weight491.91 g/mol
Exact Mass491.10
IUPAC Name(1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C26H19ClFN3O4/c27-14-2-1-3-16(11-14)31-23(33)21-20(10-13-4-7-17(32)8-5-13)30-26(22(21)24(31)34)18-12-15(28)6-9-19(18)29-25(26)35/h1-9,11-12,20-22,30,32H,10H2,(H,29,35)/t20-,21+,22-,26+/m0/s1
InChIKeyFNUQXOLZOTYMHU-IMIIHFCZSA-N
XLogP3.35
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

(1R,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-naphthalen-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40991271
(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 29004946
4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide
CID 6354263
(1S,3S,3aS,6aS)-5-(4-chlorophenyl)-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51554717
(1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51523516
(1R,3R,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51555192
(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
(1R,3R,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40986649
2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98188915
(1S,3R,3aR,6aS)-5-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 41067260
(1S,3R,3aS,6aS)-5-(4-chlorophenyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124540229
(1S,3S,3aR,6aS)-5'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98194625

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 40979116) is (1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of (1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is FNUQXOLZOTYMHU-IMIIHFCZSA-N. The full InChI is InChI=1S/C26H19ClFN3O4/c27-14-2-1-3-16(11-14)31-23(33)21-20(10-13-4-7-17(32)8-5-13)30-26(22(21)24(31)34)18-12-15(28)6-9-19(18)29-25(26)35/h1-9,11-12,20-22,30,32H,10H2,(H,29,35)/t20-,21+,22-,26+/m0/s1.
What are the key properties of (1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 491.91 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aS)-5-(3-chlorophenyl)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 40979116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).