3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoic acid

C33H32F3N3O8 — CID 59418165

About 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoic acid

3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoic acid (PubChem CID 59418165) has the molecular formula C33H32F3N3O8 and a molecular weight of 655.63 g/mol. Its IUPAC name is 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoic acid
• PubChem CID: 59418165
• Molecular Formula: C33H32F3N3O8
• Molecular Weight: 655.63 g/mol
• Exact Mass: 655.21
• IUPAC Name: 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoic acid
• SMILES: COc1cc(CCC(=O)O)ccc1OC1CCN(C(=O)C(O)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)CC1
• InChI: InChI=1S/C33H32F3N3O8/c1-46-29-17-21(8-12-30(40)41)7-11-28(29)47-24-13-15-37(16-14-24)31(42)32(43,33(34,35)36)26-20-38(19-22-5-3-2-4-6-22)27-18-23(39(44)45)9-10-25(26)27/h2-7,9-11,17-18,20,24,43H,8,12-16,19H2,1H3,(H,40,41)
• InChIKey: IWPVTMDYBIHBLI-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 144.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoic acid?

The IUPAC name of 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoic acid (CID 59418165) is 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoic acid.

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

The canonical SMILES for 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoic acid is COc1cc(CCC(=O)O)ccc1OC1CCN(C(=O)C(O)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)CC1.

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

The InChIKey is IWPVTMDYBIHBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O8/c1-46-29-17-21(8-12-30(40)41)7-11-28(29)47-24-13-15-37(16-14-24)31(42)32(43,33(34,35)36)26-20-38(19-22-5-3-2-4-6-22)27-18-23(39(44)45)9-10-25(26)27/h2-7,9-11,17-18,20,24,43H,8,12-16,19H2,1H3,(H,40,41).

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

3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoic acid has a molecular weight of 655.63 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoic acid is sourced from PubChem (CID 59418165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).