4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

C25H30N2O5S — CID 110503643

About 4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 110503643) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is 4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 110503643
• Molecular Formula: C25H30N2O5S
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.19
• IUPAC Name: 4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2c(C)c3ccccc3n2CC)sc(C(=O)OCC(C)C)c1C
• InChI: InChI=1S/C25H30N2O5S/c1-7-27-18-12-10-9-11-17(18)15(5)20(27)22(28)26-23-19(24(29)31-8-2)16(6)21(33-23)25(30)32-13-14(3)4/h9-12,14H,7-8,13H2,1-6H3,(H,26,28)
• InChIKey: ULLCRJJBNVIXAN-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of 4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 110503643) is 4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for 4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for 4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)c2c(C)c3ccccc3n2CC)sc(C(=O)OCC(C)C)c1C.

What is the InChIKey of 4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is ULLCRJJBNVIXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-7-27-18-12-10-9-11-17(18)15(5)20(27)22(28)26-23-19(24(29)31-8-2)16(6)21(33-23)25(30)32-13-14(3)4/h9-12,14H,7-8,13H2,1-6H3,(H,26,28).

What are the key properties of 4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?

4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 470.59 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 110503643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).