ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate

C37H40F3N3O8 — CID 59418147

About ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate

ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate (PubChem CID 59418147) has the molecular formula C37H40F3N3O8 and a molecular weight of 711.73 g/mol. Its IUPAC name is ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate
• PubChem CID: 59418147
• Molecular Formula: C37H40F3N3O8
• Molecular Weight: 711.73 g/mol
• Exact Mass: 711.28
• IUPAC Name: ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cc(OC)c(OC2CCCN(CC(O)(c3cn(Cc4ccccc4)c4cc([N+](=O)[O-])ccc34)C(F)(F)F)CC2)c(OC)c1
• InChI: InChI=1S/C37H40F3N3O8/c1-4-50-34(44)15-12-26-19-32(48-2)35(33(20-26)49-3)51-28-11-8-17-41(18-16-28)24-36(45,37(38,39)40)30-23-42(22-25-9-6-5-7-10-25)31-21-27(43(46)47)13-14-29(30)31/h5-7,9-10,12-15,19-21,23,28,45H,4,8,11,16-18,22,24H2,1-3H3/b15-12+
• InChIKey: TUJDQATUYLQBRO-NTCAYCPXSA-N
• XLogP: 6.87
• TPSA: 125.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.73
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate (CID 59418147) is ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(OC)c(OC2CCCN(CC(O)(c3cn(Cc4ccccc4)c4cc([N+](=O)[O-])ccc34)C(F)(F)F)CC2)c(OC)c1.

What is the InChIKey of ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate?

The InChIKey is TUJDQATUYLQBRO-NTCAYCPXSA-N. The full InChI is InChI=1S/C37H40F3N3O8/c1-4-50-34(44)15-12-26-19-32(48-2)35(33(20-26)49-3)51-28-11-8-17-41(18-16-28)24-36(45,37(38,39)40)30-23-42(22-25-9-6-5-7-10-25)31-21-27(43(46)47)13-14-29(30)31/h5-7,9-10,12-15,19-21,23,28,45H,4,8,11,16-18,22,24H2,1-3H3/b15-12+.

What are the key properties of ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate?

ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate has a molecular weight of 711.73 g/mol, XLogP of 6.87, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 59418147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).