ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate

C34H36F3N3O7 — CID 91224626

About ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate

ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate (PubChem CID 91224626) has the molecular formula C34H36F3N3O7 and a molecular weight of 655.67 g/mol. Its IUPAC name is ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate
• PubChem CID: 91224626
• Molecular Formula: C34H36F3N3O7
• Molecular Weight: 655.67 g/mol
• Exact Mass: 655.25
• IUPAC Name: ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(OC)c(OC2CCN(CC(O)(c3cn(Cc4ccccc4)c4cc([N+](=O)[O-])ccc34)C(F)(F)F)CC2)c1
• InChI: InChI=1S/C34H36F3N3O7/c1-3-46-32(41)18-24-9-12-30(45-2)31(17-24)47-26-13-15-38(16-14-26)22-33(42,34(35,36)37)28-21-39(20-23-7-5-4-6-8-23)29-19-25(40(43)44)10-11-27(28)29/h4-12,17,19,21,26,42H,3,13-16,18,20,22H2,1-2H3
• InChIKey: JYMQQPGIGUNNNK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 116.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.67
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate?

The IUPAC name of ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate (CID 91224626) is ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate.

What is the SMILES notation for ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate?

The canonical SMILES for ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(OC2CCN(CC(O)(c3cn(Cc4ccccc4)c4cc([N+](=O)[O-])ccc34)C(F)(F)F)CC2)c1.

What is the InChIKey of ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate?

The InChIKey is JYMQQPGIGUNNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O7/c1-3-46-32(41)18-24-9-12-30(45-2)31(17-24)47-26-13-15-38(16-14-26)22-33(42,34(35,36)37)28-21-39(20-23-7-5-4-6-8-23)29-19-25(40(43)44)10-11-27(28)29/h4-12,17,19,21,26,42H,3,13-16,18,20,22H2,1-2H3.

What are the key properties of ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate?

ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate has a molecular weight of 655.67 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-4-methoxyphenyl]acetate is sourced from PubChem (CID 91224626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).