(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

C26H20ClN3O4 — CID 51554717

IUPAC(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
SMILESO=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClN3O4/c27-15-7-9-16(10-8-15)30-23(32)21-20(13-14-5-11-17(31)12-6-14)29-26(22(21)24(30)33)18-3-1-2-4-19(18)28-25(26)34/h1-12,20-22,29,31H,13H2,(H,28,34)/t20-,21+,22+,26+/m0/s1
InChIKeyAHJDNHYJJDSLBY-AVJFOWIRSA-N
MW473.92 g/mol
LogP3.21
Rot. Bonds3

About (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

(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 (PubChem CID 51554717) has the molecular formula C26H20ClN3O4 and a molecular weight of 473.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51554717
Molecular FormulaC26H20ClN3O4
Molecular Weight473.92 g/mol
Exact Mass473.11
IUPAC Name(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
SMILESO=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClN3O4/c27-15-7-9-16(10-8-15)30-23(32)21-20(13-14-5-11-17(31)12-6-14)29-26(22(21)24(30)33)18-3-1-2-4-19(18)28-25(26)34/h1-12,20-22,29,31H,13H2,(H,28,34)/t20-,21+,22+,26+/m0/s1
InChIKeyAHJDNHYJJDSLBY-AVJFOWIRSA-N
XLogP3.21
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-(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
(1S,3R,3aR,6aS)-5-tert-butyl-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910340
(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
[4-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 6352868
(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
(1R,3R,3aS,6aS)-5-(4-chlorophenyl)-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124791490
[4-[(1R,3S,3aR,6aR)-1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 163055102
[4-[1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 4837499
(1S,3R,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41067453
1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4835154

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is AHJDNHYJJDSLBY-AVJFOWIRSA-N. The full InChI is InChI=1S/C26H20ClN3O4/c27-15-7-9-16(10-8-15)30-23(32)21-20(13-14-5-11-17(31)12-6-14)29-26(22(21)24(30)33)18-3-1-2-4-19(18)28-25(26)34/h1-12,20-22,29,31H,13H2,(H,28,34)/t20-,21+,22+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.92 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51554717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).