ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane

C40H44N4O6 — CID 167681270

About ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane

ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane (PubChem CID 167681270) has the molecular formula C40H44N4O6 and a molecular weight of 676.81 g/mol. Its IUPAC name is ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane.

Molecular Properties

• Compound Name: ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane
• PubChem CID: 167681270
• Molecular Formula: C40H44N4O6
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.33
• IUPAC Name: ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane
• SMILES: C.CCOC(=O)c1[nH]c2c(-c3c(CO)n[nH]c3COc3ccc(N4CCOCC4)cc3)cccc2c1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C39H40N4O6.CH4/c1-2-47-39(45)38-31(13-7-21-48-35-14-5-9-26-8-3-4-10-29(26)35)30-11-6-12-32(37(30)40-38)36-33(24-44)41-42-34(36)25-49-28-17-15-27(16-18-28)43-19-22-46-23-20-43;/h3-6,8-12,14-18,40,44H,2,7,13,19-25H2,1H3,(H,41,42);1H4
• InChIKey: VOSHQAKHKDQWGV-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 121.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane?

The IUPAC name of ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane (CID 167681270) is ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane.

What is the SMILES notation for ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane?

The canonical SMILES for ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane is C.CCOC(=O)c1[nH]c2c(-c3c(CO)n[nH]c3COc3ccc(N4CCOCC4)cc3)cccc2c1CCCOc1cccc2ccccc12.

What is the InChIKey of ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane?

The InChIKey is VOSHQAKHKDQWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O6.CH4/c1-2-47-39(45)38-31(13-7-21-48-35-14-5-9-26-8-3-4-10-29(26)35)30-11-6-12-32(37(30)40-38)36-33(24-44)41-42-34(36)25-49-28-17-15-27(16-18-28)43-19-22-46-23-20-43;/h3-6,8-12,14-18,40,44H,2,7,13,19-25H2,1H3,(H,41,42);1H4.

What are the key properties of ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane?

ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane has a molecular weight of 676.81 g/mol, XLogP of 7.44, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-(hydroxymethyl)-5-[(4-morpholin-4-ylphenoxy)methyl]-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane is sourced from PubChem (CID 167681270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).