ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate

C26H28ClN3O3 — CID 90082828

About ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate

ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate (PubChem CID 90082828) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate
• PubChem CID: 90082828
• Molecular Formula: C26H28ClN3O3
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.18
• IUPAC Name: ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3cnn(C)c3)cccc2c1CCCOc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C26H28ClN3O3/c1-5-32-26(31)25-22(10-7-11-33-19-12-16(2)23(27)17(3)13-19)21-9-6-8-20(24(21)29-25)18-14-28-30(4)15-18/h6,8-9,12-15,29H,5,7,10-11H2,1-4H3
• InChIKey: RWMDFHCWFXCALD-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.98
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate?

The IUPAC name of ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate (CID 90082828) is ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3cnn(C)c3)cccc2c1CCCOc1cc(C)c(Cl)c(C)c1.

What is the InChIKey of ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate?

The InChIKey is RWMDFHCWFXCALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-5-32-26(31)25-22(10-7-11-33-19-12-16(2)23(27)17(3)13-19)21-9-6-8-20(24(21)29-25)18-14-28-30(4)15-18/h6,8-9,12-15,29H,5,7,10-11H2,1-4H3.

What are the key properties of ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate?

ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate has a molecular weight of 465.98 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 90082828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).