1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate

C26H23N3O3 — CID 136980206

About 1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate

1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 136980206) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

• Compound Name: 1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate
• PubChem CID: 136980206
• Molecular Formula: C26H23N3O3
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.17
• IUPAC Name: 1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate
• SMILES: Cc1noc(-c2cc3ccc(C#CC4CC4)cc3[nH]2)c1NC(=O)OC(C)c1ccccc1
• InChI: InChI=1S/C26H23N3O3/c1-16-24(28-26(30)31-17(2)20-6-4-3-5-7-20)25(32-29-16)23-15-21-13-12-19(14-22(21)27-23)11-10-18-8-9-18/h3-7,12-15,17-18,27H,8-9H2,1-2H3,(H,28,30)
• InChIKey: AGSLPOBIQRCOEB-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate?

The IUPAC name of 1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 136980206) is 1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate.

What is the SMILES notation for 1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate?

The canonical SMILES for 1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2cc3ccc(C#CC4CC4)cc3[nH]2)c1NC(=O)OC(C)c1ccccc1.

What is the InChIKey of 1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate?

The InChIKey is AGSLPOBIQRCOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-16-24(28-26(30)31-17(2)20-6-4-3-5-7-20)25(32-29-16)23-15-21-13-12-19(14-22(21)27-23)11-10-18-8-9-18/h3-7,12-15,17-18,27H,8-9H2,1-2H3,(H,28,30).

What are the key properties of 1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate?

1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 425.49 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 136980206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).