(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

C27H22FN3O4 — CID 29004946

IUPAC(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C27H22FN3O4/c1-14-2-7-17(8-3-14)31-24(33)22-21(12-15-4-9-18(32)10-5-15)30-27(23(22)25(31)34)19-13-16(28)6-11-20(19)29-26(27)35/h2-11,13,21-23,30,32H,12H2,1H3,(H,29,35)/t21-,22+,23-,27+/m0/s1
InChIKeyFWHUQHHGXCBGIX-NBCVKUGOSA-N
MW471.49 g/mol
LogP3.01
Rot. Bonds3

About (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

(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 (PubChem CID 29004946) has the molecular formula C27H22FN3O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID29004946
Molecular FormulaC27H22FN3O4
Molecular Weight471.49 g/mol
Exact Mass471.16
IUPAC Name(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C27H22FN3O4/c1-14-2-7-17(8-3-14)31-24(33)22-21(12-15-4-9-18(32)10-5-15)30-27(23(22)25(31)34)19-13-16(28)6-11-20(19)29-26(27)35/h2-11,13,21-23,30,32H,12H2,1H3,(H,29,35)/t21-,22+,23-,27+/m0/s1
InChIKeyFWHUQHHGXCBGIX-NBCVKUGOSA-N
XLogP3.01
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.01
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'-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 with MolForge

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Related Compounds

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
(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-(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
(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'-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
(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
(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
ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 40978486
5-butyl-1-[(4-hydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4895731
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
(1R,3S,3aR,6aS)-5'-fluoro-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 29056856
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is FWHUQHHGXCBGIX-NBCVKUGOSA-N. The full InChI is InChI=1S/C27H22FN3O4/c1-14-2-7-17(8-3-14)31-24(33)22-21(12-15-4-9-18(32)10-5-15)30-27(23(22)25(31)34)19-13-16(28)6-11-20(19)29-26(27)35/h2-11,13,21-23,30,32H,12H2,1H3,(H,29,35)/t21-,22+,23-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.49 g/mol, XLogP of 3.01, 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'-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 is sourced from PubChem (CID 29004946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).