bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid

C50H56N6O12 — CID 163330831

About bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid

bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid (PubChem CID 163330831) has the molecular formula C50H56N6O12 and a molecular weight of 933.03 g/mol. Its IUPAC name is bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid.

Molecular Properties

• Compound Name: bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid
• PubChem CID: 163330831
• Molecular Formula: C50H56N6O12
• Molecular Weight: 933.03 g/mol
• Exact Mass: 932.40
• IUPAC Name: bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid
• SMILES: COc1cc(CC2CC(CNCCc3c(C)[nH]c4ccccc34)=NO2)cc2c1OCO2.COc1cc(CC2CC(CNCCc3c(C)[nH]c4ccccc34)=NO2)cc2c1OCO2.O=C(O)C(=O)O
• InChI: InChI=1S/2C24H27N3O4.C2H2O4/c2*1-15-19(20-5-3-4-6-21(20)26-15)7-8-25-13-17-12-18(31-27-17)9-16-10-22(28-2)24-23(11-16)29-14-30-24;3-1(4)2(5)6/h2*3-6,10-11,18,25-26H,7-9,12-14H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: FBWAXZOEZHRKIZ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 228.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	933.03
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid?

The IUPAC name of bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid (CID 163330831) is bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid.

What is the SMILES notation for bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid?

The canonical SMILES for bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid is COc1cc(CC2CC(CNCCc3c(C)[nH]c4ccccc34)=NO2)cc2c1OCO2.COc1cc(CC2CC(CNCCc3c(C)[nH]c4ccccc34)=NO2)cc2c1OCO2.O=C(O)C(=O)O.

What is the InChIKey of bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid?

The InChIKey is FBWAXZOEZHRKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27N3O4.C2H2O4/c2*1-15-19(20-5-3-4-6-21(20)26-15)7-8-25-13-17-12-18(31-27-17)9-16-10-22(28-2)24-23(11-16)29-14-30-24;3-1(4)2(5)6/h2*3-6,10-11,18,25-26H,7-9,12-14H2,1-2H3;(H,3,4)(H,5,6).

What are the key properties of bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid?

bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid has a molecular weight of 933.03 g/mol, XLogP of 6.62, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid is sourced from PubChem (CID 163330831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).