(3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione

C24H20N2O4 — CID 5326059

IUPAC(3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c(n(C(C)=O)c5ccccc45)C[C@H]3C2=O)cc1
InChIInChI=1S/C24H20N2O4/c1-13(27)15-7-9-16(10-8-15)26-23(29)19-11-18-17-5-3-4-6-21(17)25(14(2)28)22(18)12-20(19)24(26)30/h3-10,19-20H,11-12H2,1-2H3/t19-,20-/m1/s1
InChIKeyAAXKUJVYQYPIBG-WOJBJXKFSA-N
MW400.43 g/mol
LogP3.41
Rot. Bonds2

About (3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione

(3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione (PubChem CID 5326059) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is (3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione.

Molecular Properties

Compound Name(3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione
PubChem CID5326059
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name(3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c(n(C(C)=O)c5ccccc45)C[C@H]3C2=O)cc1
InChIInChI=1S/C24H20N2O4/c1-13(27)15-7-9-16(10-8-15)26-23(29)19-11-18-17-5-3-4-6-21(17)25(14(2)28)22(18)12-20(19)24(26)30/h3-10,19-20H,11-12H2,1-2H3/t19-,20-/m1/s1
InChIKeyAAXKUJVYQYPIBG-WOJBJXKFSA-N
XLogP3.41
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate
CID 11072844
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 692901
9-benzoyl-2-[3-(9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione
CID 10417481
2-phenyl-5-propan-2-ylidene-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrole-1,3-dione
CID 620418
1-carbazol-9-ylethanone;ethane
CID 142183368
11-(4-acetylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 51064273
(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99719477
4-(4-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3094949
1-(3-carbazol-9-ylcarbazol-9-yl)ethanone
CID 118391781
(3aS,4R,7R,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 100811320
5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13220904
(3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 58746061

Frequently Asked Questions

What is the IUPAC name of (3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione?
The IUPAC name of (3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione (CID 5326059) is (3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione.
What is the SMILES notation for (3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione?
The canonical SMILES for (3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione is CC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c(n(C(C)=O)c5ccccc45)C[C@H]3C2=O)cc1.
What is the InChIKey of (3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione?
The InChIKey is AAXKUJVYQYPIBG-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-13(27)15-7-9-16(10-8-15)26-23(29)19-11-18-17-5-3-4-6-21(17)25(14(2)28)22(18)12-20(19)24(26)30/h3-10,19-20H,11-12H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione?
(3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione has a molecular weight of 400.43 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aR)-9-acetyl-2-(4-acetylphenyl)-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione is sourced from PubChem (CID 5326059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).