3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid

C34H34F3N3O8 — CID 68704910

About 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid

3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 68704910) has the molecular formula C34H34F3N3O8 and a molecular weight of 669.65 g/mol. Its IUPAC name is 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
• PubChem CID: 68704910
• Molecular Formula: C34H34F3N3O8
• Molecular Weight: 669.65 g/mol
• Exact Mass: 669.23
• IUPAC Name: 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
• SMILES: COc1cc(C=CC(=O)O)cc(OC)c1OC1CCN(CC(O)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)CC1
• InChI: InChI=1S/C34H34F3N3O8/c1-46-29-16-23(8-11-31(41)42)17-30(47-2)32(29)48-25-12-14-38(15-13-25)21-33(43,34(35,36)37)27-20-39(19-22-6-4-3-5-7-22)28-18-24(40(44)45)9-10-26(27)28/h3-11,16-18,20,25,43H,12-15,19,21H2,1-2H3,(H,41,42)
• InChIKey: WMJSPVLIAZLROK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 136.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid (CID 68704910) is 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(OC)c1OC1CCN(CC(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-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid?

The InChIKey is WMJSPVLIAZLROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O8/c1-46-29-16-23(8-11-31(41)42)17-30(47-2)32(29)48-25-12-14-38(15-13-25)21-33(43,34(35,36)37)27-20-39(19-22-6-4-3-5-7-22)28-18-24(40(44)45)9-10-26(27)28/h3-11,16-18,20,25,43H,12-15,19,21H2,1-2H3,(H,41,42).

What are the key properties of 3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid?

3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 669.65 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 68704910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).