2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid

C30H36F3N3O7 — CID 143434981

About 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid

2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid (PubChem CID 143434981) has the molecular formula C30H36F3N3O7 and a molecular weight of 607.63 g/mol. Its IUPAC name is 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid
• PubChem CID: 143434981
• Molecular Formula: C30H36F3N3O7
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.25
• IUPAC Name: 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid
• SMILES: CCC(C)Cn1cc(C(O)(CN2CCC(Oc3ccc(CC(=O)O)cc3OC)CC2)C(F)(F)F)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C30H36F3N3O7/c1-4-19(2)16-35-17-24(23-7-6-21(36(40)41)15-25(23)35)29(39,30(31,32)33)18-34-11-9-22(10-12-34)43-26-8-5-20(14-28(37)38)13-27(26)42-3/h5-8,13,15,17,19,22,39H,4,9-12,14,16,18H2,1-3H3,(H,37,38)
• InChIKey: BNNIVGFFNKGLCX-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 127.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	5.52
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 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid?

The IUPAC name of 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid (CID 143434981) is 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid.

What is the SMILES notation for 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid?

The canonical SMILES for 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid is CCC(C)Cn1cc(C(O)(CN2CCC(Oc3ccc(CC(=O)O)cc3OC)CC2)C(F)(F)F)c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid?

The InChIKey is BNNIVGFFNKGLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O7/c1-4-19(2)16-35-17-24(23-7-6-21(36(40)41)15-25(23)35)29(39,30(31,32)33)18-34-11-9-22(10-12-34)43-26-8-5-20(14-28(37)38)13-27(26)42-3/h5-8,13,15,17,19,22,39H,4,9-12,14,16,18H2,1-3H3,(H,37,38).

What are the key properties of 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid?

2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid has a molecular weight of 607.63 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[1-(2-methylbutyl)-6-nitroindol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 143434981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).