3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate

C39H37F3N4O3 — CID 69236072

About 3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate

3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate (PubChem CID 69236072) has the molecular formula C39H37F3N4O3 and a molecular weight of 666.74 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: 3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate
• PubChem CID: 69236072
• Molecular Formula: C39H37F3N4O3
• Molecular Weight: 666.74 g/mol
• Exact Mass: 666.28
• IUPAC Name: 3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate
• SMILES: Cc1ccc(Cn2c(-c3cccc(-c4ccc5cc(C(=O)OCCCN6CCCCC6)[nH]c5c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
• InChI: InChI=1S/C39H37F3N4O3/c1-25-10-11-31(26(2)18-25)24-46-36(22-33(39(40,41)42)32(23-43)37(46)47)30-9-6-8-27(19-30)28-12-13-29-21-35(44-34(29)20-28)38(48)49-17-7-16-45-14-4-3-5-15-45/h6,8-13,18-22,44H,3-5,7,14-17,24H2,1-2H3
• InChIKey: JFNMXTOIORULAL-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 91.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate?

The IUPAC name of 3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate (CID 69236072) is 3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate.

What is the SMILES notation for 3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate?

The canonical SMILES for 3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate is Cc1ccc(Cn2c(-c3cccc(-c4ccc5cc(C(=O)OCCCN6CCCCC6)[nH]c5c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.

What is the InChIKey of 3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate?

The InChIKey is JFNMXTOIORULAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3N4O3/c1-25-10-11-31(26(2)18-25)24-46-36(22-33(39(40,41)42)32(23-43)37(46)47)30-9-6-8-27(19-30)28-12-13-29-21-35(44-34(29)20-28)38(48)49-17-7-16-45-14-4-3-5-15-45/h6,8-13,18-22,44H,3-5,7,14-17,24H2,1-2H3.

What are the key properties of 3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate?

3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate has a molecular weight of 666.74 g/mol, XLogP of 8.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 69236072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).