ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate

C31H37N3O3 — CID 167248219

About ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate

ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate (PubChem CID 167248219) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
• PubChem CID: 167248219
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(C)ccc2c1CCCOc1cccc2c1CCCC2
• InChI: InChI=1S/C31H37N3O3/c1-6-36-31(35)30-24(14-10-18-37-26-15-9-12-22-11-7-8-13-23(22)26)25-17-16-19(2)27(29(25)32-30)28-20(3)33-34(5)21(28)4/h9,12,15-17,32H,6-8,10-11,13-14,18H2,1-5H3
• InChIKey: NUHZAQLEZMUGIA-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	6.56
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 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate?

The IUPAC name of ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate (CID 167248219) is ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(C)ccc2c1CCCOc1cccc2c1CCCC2.

What is the InChIKey of ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate?

The InChIKey is NUHZAQLEZMUGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-6-36-31(35)30-24(14-10-18-37-26-15-9-12-22-11-7-8-13-23(22)26)25-17-16-19(2)27(29(25)32-30)28-20(3)33-34(5)21(28)4/h9,12,15-17,32H,6-8,10-11,13-14,18H2,1-5H3.

What are the key properties of ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate?

ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 167248219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).