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

C22H20BrN3O3 — CID 92506950

IUPAC(1R,3R,3aR,6aS)-5-(4-bromophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC(C)[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12
InChIInChI=1S/C22H20BrN3O3/c1-11(2)18-16-17(20(28)26(19(16)27)13-9-7-12(23)8-10-13)22(25-18)14-5-3-4-6-15(14)24-21(22)29/h3-11,16-18,25H,1-2H3,(H,24,29)/t16-,17-,18+,22-/m0/s1
InChIKeyFKVIXTHPPDJASZ-AYMMHLMVSA-N
MW454.32 g/mol
LogP3.03
Rot. Bonds2

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

(1R,3R,3aR,6aS)-5-(4-bromophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 92506950) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-(4-bromophenyl)-1-propan-2-ylspiro[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-(4-bromophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID92506950
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC Name(1R,3R,3aR,6aS)-5-(4-bromophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC(C)[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12
InChIInChI=1S/C22H20BrN3O3/c1-11(2)18-16-17(20(28)26(19(16)27)13-9-7-12(23)8-10-13)22(25-18)14-5-3-4-6-15(14)24-21(22)29/h3-11,16-18,25H,1-2H3,(H,24,29)/t16-,17-,18+,22-/m0/s1
InChIKeyFKVIXTHPPDJASZ-AYMMHLMVSA-N
XLogP3.03
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,3aR,6aR)-5-(4-methoxyphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162874995
(1S,3R,3aR,6aR)-5-(4-acetylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6353307
(1S,3R,3aS,6aS)-5-(4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26904378
[4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 163080403
(1S,3R,3aR,6aR)-1-[(1R)-1-hydroxyethyl]-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163073678
3-[(1S,3S,3aS,6aS)-5-(4-bromophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 163032275
5-tert-butyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4975740
(1S,3S,3aS,6aS)-1-methyl-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7506233
5-(3-bromophenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 3572267
(1R,3R,3aR,6aS)-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 92506655
(1S,3R,3aS,6aS)-5-(2-methoxy-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124774679
5-(2-methoxy-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4889377

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aS)-5-(4-bromophenyl)-1-propan-2-ylspiro[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-(4-bromophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 92506950) is (1R,3R,3aR,6aS)-5-(4-bromophenyl)-1-propan-2-ylspiro[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-(4-bromophenyl)-1-propan-2-ylspiro[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-(4-bromophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CC(C)[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12.
What is the InChIKey of (1R,3R,3aR,6aS)-5-(4-bromophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is FKVIXTHPPDJASZ-AYMMHLMVSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c1-11(2)18-16-17(20(28)26(19(16)27)13-9-7-12(23)8-10-13)22(25-18)14-5-3-4-6-15(14)24-21(22)29/h3-11,16-18,25H,1-2H3,(H,24,29)/t16-,17-,18+,22-/m0/s1.
What are the key properties of (1R,3R,3aR,6aS)-5-(4-bromophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3R,3aR,6aS)-5-(4-bromophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 454.32 g/mol, XLogP of 3.03, 2 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-(4-bromophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 92506950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).