(3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C23H23N3O2 — CID 91916068

IUPAC(3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3c[nH]c4ccccc34)C[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C23H23N3O2/c27-22-19-14-25(13-17-12-24-21-9-5-4-8-18(17)21)15-20(19)23(28)26(22)11-10-16-6-2-1-3-7-16/h1-9,12,19-20,24H,10-11,13-15H2/t19-,20+
InChIKeyXRDGCFKPPQNXJH-BGYRXZFFSA-N
MW373.46 g/mol
LogP2.83
Rot. Bonds5

About (3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91916068) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91916068
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name(3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3c[nH]c4ccccc34)C[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C23H23N3O2/c27-22-19-14-25(13-17-12-24-21-9-5-4-8-18(17)21)15-20(19)23(28)26(22)11-10-16-6-2-1-3-7-16/h1-9,12,19-20,24H,10-11,13-15H2/t19-,20+
InChIKeyXRDGCFKPPQNXJH-BGYRXZFFSA-N
XLogP2.83
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-2-benzyl-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916070
8-(1H-indol-3-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26225594
(3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6545921
(3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916057
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1H-indole
CID 19610450
(3S)-3-(1H-indol-3-ylmethyl)-1-(2-phenylethyl)piperazin-2-one;hydrochloride
CID 70203042
(3aS,6aR)-2-(1H-indol-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 110126404
3-(1-benzylindol-3-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,5-dione
CID 4313715
2-(1H-indol-3-ylmethyl)isoindole-1,3-dione
CID 12504745
(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135010401
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
(6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
CID 137340660

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91916068) is (3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3c[nH]c4ccccc34)C[C@H]2C(=O)N1CCc1ccccc1.
What is the InChIKey of (3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is XRDGCFKPPQNXJH-BGYRXZFFSA-N. The full InChI is InChI=1S/C23H23N3O2/c27-22-19-14-25(13-17-12-24-21-9-5-4-8-18(17)21)15-20(19)23(28)26(22)11-10-16-6-2-1-3-7-16/h1-9,12,19-20,24H,10-11,13-15H2/t19-,20+.
What are the key properties of (3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 373.46 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91916068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).