(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one

C29H26F4N2O2 — CID 98926907

About (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one

(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 98926907) has the molecular formula C29H26F4N2O2 and a molecular weight of 510.53 g/mol. Its IUPAC name is (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one
• PubChem CID: 98926907
• Molecular Formula: C29H26F4N2O2
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.19
• IUPAC Name: (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one
• SMILES: O=C(C[C@H](c1cccc(C(F)(F)F)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCOCC1
• InChI: InChI=1S/C29H26F4N2O2/c30-23-10-8-20(9-11-23)18-35-19-26(24-6-1-2-7-27(24)35)25(17-28(36)34-12-14-37-15-13-34)21-4-3-5-22(16-21)29(31,32)33/h1-11,16,19,25H,12-15,17-18H2/t25-/m1/s1
• InChIKey: IDAAIFCSTKTGBS-RUZDIDTESA-N
• XLogP: 6.23
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The IUPAC name of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 98926907) is (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one.

What is the SMILES notation for (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The canonical SMILES for (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one is O=C(C[C@H](c1cccc(C(F)(F)F)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCOCC1.

What is the InChIKey of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The InChIKey is IDAAIFCSTKTGBS-RUZDIDTESA-N. The full InChI is InChI=1S/C29H26F4N2O2/c30-23-10-8-20(9-11-23)18-35-19-26(24-6-1-2-7-27(24)35)25(17-28(36)34-12-14-37-15-13-34)21-4-3-5-22(16-21)29(31,32)33/h1-11,16,19,25H,12-15,17-18H2/t25-/m1/s1.

What are the key properties of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one?

(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 510.53 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 98926907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).