tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid

C26H36N6O6 — CID 23283223

About tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid

tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid (PubChem CID 23283223) has the molecular formula C26H36N6O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid
• PubChem CID: 23283223
• Molecular Formula: C26H36N6O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.27
• IUPAC Name: tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid
• SMILES: CCN(CCc1c[nH]c2ccc(Cn3cncn3)cc12)CC1CN(C(=O)OC(C)(C)C)C1.O=C(O)C(=O)O
• InChI: InChI=1S/C24H34N6O2.C2H2O4/c1-5-28(12-19-13-29(14-19)23(31)32-24(2,3)4)9-8-20-11-26-22-7-6-18(10-21(20)22)15-30-17-25-16-27-30;3-1(4)2(5)6/h6-7,10-11,16-17,19,26H,5,8-9,12-15H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: TYASMGQAJSDGEE-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 153.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid?

The IUPAC name of tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid (CID 23283223) is tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid.

What is the SMILES notation for tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid?

The canonical SMILES for tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid is CCN(CCc1c[nH]c2ccc(Cn3cncn3)cc12)CC1CN(C(=O)OC(C)(C)C)C1.O=C(O)C(=O)O.

What is the InChIKey of tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid?

The InChIKey is TYASMGQAJSDGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2.C2H2O4/c1-5-28(12-19-13-29(14-19)23(31)32-24(2,3)4)9-8-20-11-26-22-7-6-18(10-21(20)22)15-30-17-25-16-27-30;3-1(4)2(5)6/h6-7,10-11,16-17,19,26H,5,8-9,12-15H2,1-4H3;(H,3,4)(H,5,6).

What are the key properties of tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid?

tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid has a molecular weight of 528.61 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid is sourced from PubChem (CID 23283223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).