2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate

C37H25F9N2O4 — CID 54694881

About 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate

2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate (PubChem CID 54694881) has the molecular formula C37H25F9N2O4 and a molecular weight of 732.60 g/mol. Its IUPAC name is 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate
• PubChem CID: 54694881
• Molecular Formula: C37H25F9N2O4
• Molecular Weight: 732.60 g/mol
• Exact Mass: 732.17
• IUPAC Name: 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate
• SMILES: Cn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c2ccccc21
• InChI: InChI=1S/C37H25F9N2O4/c1-48-28-9-5-3-7-26(28)32(49)30(33(48)50)29(19-10-12-21(13-11-19)35(38,39)40)31-25(24-6-2-4-8-27(24)47-31)14-15-52-34(51)20-16-22(36(41,42)43)18-23(17-20)37(44,45)46/h2-13,16-18,29,47,49H,14-15H2,1H3
• InChIKey: OAGBKTOVEUSDFR-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.60
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate?

The IUPAC name of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate (CID 54694881) is 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate.

What is the SMILES notation for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate?

The canonical SMILES for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate is Cn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c2ccccc21.

What is the InChIKey of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate?

The InChIKey is OAGBKTOVEUSDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25F9N2O4/c1-48-28-9-5-3-7-26(28)32(49)30(33(48)50)29(19-10-12-21(13-11-19)35(38,39)40)31-25(24-6-2-4-8-27(24)47-31)14-15-52-34(51)20-16-22(36(41,42)43)18-23(17-20)37(44,45)46/h2-13,16-18,29,47,49H,14-15H2,1H3.

What are the key properties of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate?

2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 732.60 g/mol, XLogP of 9.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 54694881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).