ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate

C34H40F3N3O7 — CID 59418122

About ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate

ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate (PubChem CID 59418122) has the molecular formula C34H40F3N3O7 and a molecular weight of 659.70 g/mol. Its IUPAC name is ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate
• PubChem CID: 59418122
• Molecular Formula: C34H40F3N3O7
• Molecular Weight: 659.70 g/mol
• Exact Mass: 659.28
• IUPAC Name: ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate
• SMILES: [C-]#[N+]c1ccc2c(C(O)(CN3CCC(Oc4ccc(CC(=O)OCC)cc4OC)CC3)C(F)(F)F)cn(CC(=O)OC(C)(C)C)c2c1
• InChI: InChI=1S/C34H40F3N3O7/c1-7-45-30(41)17-22-8-11-28(29(16-22)44-6)46-24-12-14-39(15-13-24)21-33(43,34(35,36)37)26-19-40(20-31(42)47-32(2,3)4)27-18-23(38-5)9-10-25(26)27/h8-11,16,18-19,24,43H,7,12-15,17,20-21H2,1-4,6H3
• InChIKey: MLQPKAGDBGJYEA-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.70
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate?

The IUPAC name of ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate (CID 59418122) is ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate.

What is the SMILES notation for ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate?

The canonical SMILES for ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate is [C-]#[N+]c1ccc2c(C(O)(CN3CCC(Oc4ccc(CC(=O)OCC)cc4OC)CC3)C(F)(F)F)cn(CC(=O)OC(C)(C)C)c2c1.

What is the InChIKey of ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate?

The InChIKey is MLQPKAGDBGJYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N3O7/c1-7-45-30(41)17-22-8-11-28(29(16-22)44-6)46-24-12-14-39(15-13-24)21-33(43,34(35,36)37)26-19-40(20-31(42)47-32(2,3)4)27-18-23(38-5)9-10-25(26)27/h8-11,16,18-19,24,43H,7,12-15,17,20-21H2,1-4,6H3.

What are the key properties of ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate?

ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate has a molecular weight of 659.70 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-hydroxy-2-[6-isocyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propyl]piperidin-4-yl]oxyphenyl]acetate is sourced from PubChem (CID 59418122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).