ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

C36H41N3O4 — CID 166022491

About ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (PubChem CID 166022491) has the molecular formula C36H41N3O4 and a molecular weight of 579.74 g/mol. Its IUPAC name is ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• PubChem CID: 166022491
• Molecular Formula: C36H41N3O4
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.31
• IUPAC Name: ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c(/C=C/CCCCO)nn(C)c3C)c(C)ccc2c1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C36H41N3O4/c1-5-42-36(41)35-28(17-13-23-43-31-19-12-15-26-14-9-10-16-27(26)31)29-21-20-24(2)32(34(29)37-35)33-25(3)39(4)38-30(33)18-8-6-7-11-22-40/h8-10,12,14-16,18-21,37,40H,5-7,11,13,17,22-23H2,1-4H3/b18-8+
• InChIKey: HWXBQAIOJSHWBM-QGMBQPNBSA-N
• XLogP: 7.70
• TPSA: 89.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The IUPAC name of ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (CID 166022491) is ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(/C=C/CCCCO)nn(C)c3C)c(C)ccc2c1CCCOc1cccc2ccccc12.

What is the InChIKey of ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The InChIKey is HWXBQAIOJSHWBM-QGMBQPNBSA-N. The full InChI is InChI=1S/C36H41N3O4/c1-5-42-36(41)35-28(17-13-23-43-31-19-12-15-26-14-9-10-16-27(26)31)29-21-20-24(2)32(34(29)37-35)33-25(3)39(4)38-30(33)18-8-6-7-11-22-40/h8-10,12,14-16,18-21,37,40H,5-7,11,13,17,22-23H2,1-4H3/b18-8+.

What are the key properties of ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate has a molecular weight of 579.74 g/mol, XLogP of 7.70, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[(E)-6-hydroxyhex-1-enyl]-1,5-dimethylpyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 166022491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).