butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate

C28H30N4O7 — CID 71140996

About butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate

butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate (PubChem CID 71140996) has the molecular formula C28H30N4O7 and a molecular weight of 534.57 g/mol. Its IUPAC name is butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate
• PubChem CID: 71140996
• Molecular Formula: C28H30N4O7
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.21
• IUPAC Name: butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate
• SMILES: CCCCOC(=O)N(C)CC(=O)N1C(C(=O)NC)=C(c2c[nH]c3ccccc23)OC1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30N4O7/c1-4-5-12-36-28(35)31(3)15-23(33)32-24(26(34)29-2)25(19-14-30-20-9-7-6-8-18(19)20)39-27(32)17-10-11-21-22(13-17)38-16-37-21/h6-11,13-14,27,30H,4-5,12,15-16H2,1-3H3,(H,29,34)
• InChIKey: SPEXKBYMAKLZSG-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 122.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate?

The IUPAC name of butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate (CID 71140996) is butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate.

What is the SMILES notation for butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate?

The canonical SMILES for butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate is CCCCOC(=O)N(C)CC(=O)N1C(C(=O)NC)=C(c2c[nH]c3ccccc23)OC1c1ccc2c(c1)OCO2.

What is the InChIKey of butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate?

The InChIKey is SPEXKBYMAKLZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O7/c1-4-5-12-36-28(35)31(3)15-23(33)32-24(26(34)29-2)25(19-14-30-20-9-7-6-8-18(19)20)39-27(32)17-10-11-21-22(13-17)38-16-37-21/h6-11,13-14,27,30H,4-5,12,15-16H2,1-3H3,(H,29,34).

What are the key properties of butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate?

butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 534.57 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 71140996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).