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

C35H38F3N3O7 — CID 59418048

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

ethyl 2-[4-[1-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybutyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate (PubChem CID 59418048) has the molecular formula C35H38F3N3O7 and a molecular weight of 669.70 g/mol. Its IUPAC name is ethyl 2-[4-[1-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybutyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[1-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybutyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate
• PubChem CID: 59418048
• Molecular Formula: C35H38F3N3O7
• Molecular Weight: 669.70 g/mol
• Exact Mass: 669.27
• IUPAC Name: ethyl 2-[4-[1-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybutyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(OC2CCN(CCC(O)(c3cn(Cc4ccccc4)c4cc([N+](=O)[O-])ccc34)C(F)(F)F)CC2)c(OC)c1
• InChI: InChI=1S/C35H38F3N3O7/c1-3-47-33(42)20-25-9-12-31(32(19-25)46-2)48-27-13-16-39(17-14-27)18-15-34(43,35(36,37)38)29-23-40(22-24-7-5-4-6-8-24)30-21-26(41(44)45)10-11-28(29)30/h4-12,19,21,23,27,43H,3,13-18,20,22H2,1-2H3
• InChIKey: HTOSFAZAOVLPKZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 116.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.70
LogP ≤ 5	6.40
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-[4-[1-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybutyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate?

The IUPAC name of ethyl 2-[4-[1-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybutyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate (CID 59418048) is ethyl 2-[4-[1-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybutyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate.

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

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

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

The InChIKey is HTOSFAZAOVLPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N3O7/c1-3-47-33(42)20-25-9-12-31(32(19-25)46-2)48-27-13-16-39(17-14-27)18-15-34(43,35(36,37)38)29-23-40(22-24-7-5-4-6-8-24)30-21-26(41(44)45)10-11-28(29)30/h4-12,19,21,23,27,43H,3,13-18,20,22H2,1-2H3.

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

ethyl 2-[4-[1-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybutyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate has a molecular weight of 669.70 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[1-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybutyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate is sourced from PubChem (CID 59418048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).