(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

C24H23N3O4 — CID 6353307

IUPAC(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
SMILESCC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(N[C@H]3C(C)C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H23N3O4/c1-12(2)20-18-19(24(26-20)16-6-4-5-7-17(16)25-23(24)31)22(30)27(21(18)29)15-10-8-14(9-11-15)13(3)28/h4-12,18-20,26H,1-3H3,(H,25,31)/t18-,19+,20+,24+/m1/s1
InChIKeyOSAQJRIZVUCEBK-XUJKJYMVSA-N
MW417.47 g/mol
LogP2.47
Rot. Bonds3

About (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

(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 (PubChem CID 6353307) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6353307
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(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
SMILESCC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(N[C@H]3C(C)C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H23N3O4/c1-12(2)20-18-19(24(26-20)16-6-4-5-7-17(16)25-23(24)31)22(30)27(21(18)29)15-10-8-14(9-11-15)13(3)28/h4-12,18-20,26H,1-3H3,(H,25,31)/t18-,19+,20+,24+/m1/s1
InChIKeyOSAQJRIZVUCEBK-XUJKJYMVSA-N
XLogP2.47
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
(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
(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,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
(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
(1R,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40944572
N-[4-[(1S,3R,3aS,6aS)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide
CID 26518462
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
(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,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
(15S,19R)-17-(4-acetylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40511414
3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 6585442

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(N[C@H]3C(C)C)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of (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?
The InChIKey is OSAQJRIZVUCEBK-XUJKJYMVSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-12(2)20-18-19(24(26-20)16-6-4-5-7-17(16)25-23(24)31)22(30)27(21(18)29)15-10-8-14(9-11-15)13(3)28/h4-12,18-20,26H,1-3H3,(H,25,31)/t18-,19+,20+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.47 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6353307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).