3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate

C47H45ClN6O12 — CID 158051908

About 3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate

3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate (PubChem CID 158051908) has the molecular formula C47H45ClN6O12 and a molecular weight of 921.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate
• PubChem CID: 158051908
• Molecular Formula: C47H45ClN6O12
• Molecular Weight: 921.36 g/mol
• Exact Mass: 920.28
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate
• SMILES: CCO.CN.CN1CC(=O)N2C(=C(c3c[nH]c4ccccc34)OC2c2ccc3c(c2)OCO3)C1=O.COC(=O)C1=C(c2c[nH]c3ccccc23)OC(c2ccc3c(c2)OCO3)N1C(=O)CCl
• InChI: InChI=1S/C22H17ClN2O6.C22H17N3O5.C2H6O.CH5N/c1-28-22(27)19-20(14-10-24-15-5-3-2-4-13(14)15)31-21(25(19)18(26)9-23)12-6-7-16-17(8-12)30-11-29-16;1-24-10-18(26)25-19(21(24)27)20(14-9-23-15-5-3-2-4-13(14)15)30-22(25)12-6-7-16-17(8-12)29-11-28-16;1-2-3;1-2/h2-8,10,21,24H,9,11H2,1H3;2-9,22-23H,10-11H2,1H3;3H,2H2,1H3;2H2,1H3
• InChIKey: FJOVSXJEXSYHAF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 220.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.36
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate (CID 158051908) is 3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate is CCO.CN.CN1CC(=O)N2C(=C(c3c[nH]c4ccccc34)OC2c2ccc3c(c2)OCO3)C1=O.COC(=O)C1=C(c2c[nH]c3ccccc23)OC(c2ccc3c(c2)OCO3)N1C(=O)CCl.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate?

The InChIKey is FJOVSXJEXSYHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O6.C22H17N3O5.C2H6O.CH5N/c1-28-22(27)19-20(14-10-24-15-5-3-2-4-13(14)15)31-21(25(19)18(26)9-23)12-6-7-16-17(8-12)30-11-29-16;1-24-10-18(26)25-19(21(24)27)20(14-9-23-15-5-3-2-4-13(14)15)30-22(25)12-6-7-16-17(8-12)29-11-28-16;1-2-3;1-2/h2-8,10,21,24H,9,11H2,1H3;2-9,22-23H,10-11H2,1H3;3H,2H2,1H3;2H2,1H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate?

3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate has a molecular weight of 921.36 g/mol, XLogP of 5.70, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione;ethanol;methanamine;methyl 2-(1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)-5-(1H-indol-3-yl)-2H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 158051908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).