ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate

C41H52N4O6 — CID 167040419

About ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate

ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (PubChem CID 167040419) has the molecular formula C41H52N4O6 and a molecular weight of 696.89 g/mol. Its IUPAC name is ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
• PubChem CID: 167040419
• Molecular Formula: C41H52N4O6
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.39
• IUPAC Name: ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
• SMILES: CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(CO)nn(C)c3C)c2n1CCCCN(C)C1OC1OC(C)(C)C
• InChI: InChI=1S/C41H52N4O6/c1-8-48-39(47)37-31(21-15-25-49-34-22-13-17-28-16-9-10-18-29(28)34)30-19-14-20-32(35-27(2)44(7)42-33(35)26-46)36(30)45(37)24-12-11-23-43(6)38-40(50-38)51-41(3,4)5/h9-10,13-14,16-20,22,38,40,46H,8,11-12,15,21,23-26H2,1-7H3
• InChIKey: ZPYVVXIEQMRELG-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 103.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?

The IUPAC name of ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (CID 167040419) is ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.

What is the SMILES notation for ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?

The canonical SMILES for ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(CO)nn(C)c3C)c2n1CCCCN(C)C1OC1OC(C)(C)C.

What is the InChIKey of ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?

The InChIKey is ZPYVVXIEQMRELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O6/c1-8-48-39(47)37-31(21-15-25-49-34-22-13-17-28-16-9-10-18-29(28)34)30-19-14-20-32(35-27(2)44(7)42-33(35)26-46)36(30)45(37)24-12-11-23-43(6)38-40(50-38)51-41(3,4)5/h9-10,13-14,16-20,22,38,40,46H,8,11-12,15,21,23-26H2,1-7H3.

What are the key properties of ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?

ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate has a molecular weight of 696.89 g/mol, XLogP of 7.39, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is sourced from PubChem (CID 167040419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).