(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one

C23H16F4N2O2 — CID 149003527

About (3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one

(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one (PubChem CID 149003527) has the molecular formula C23H16F4N2O2 and a molecular weight of 428.39 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one.

Molecular Properties

• Compound Name: (3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one
• PubChem CID: 149003527
• Molecular Formula: C23H16F4N2O2
• Molecular Weight: 428.39 g/mol
• Exact Mass: 428.11
• IUPAC Name: (3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one
• SMILES: O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ccccn1)c1ccc2c(c1)N=CC2
• InChI: InChI=1S/C23H16F4N2O2/c24-18-11-15(6-7-22(18)31-23(25,26)27)17(19-3-1-2-9-28-19)13-21(30)16-5-4-14-8-10-29-20(14)12-16/h1-7,9-12,17H,8,13H2/t17-/m0/s1
• InChIKey: QACZOACKTIYQBZ-KRWDZBQOSA-N
• XLogP: 5.78
• TPSA: 51.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.39
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one?

The IUPAC name of (3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one (CID 149003527) is (3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one.

What is the SMILES notation for (3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one?

The canonical SMILES for (3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one is O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ccccn1)c1ccc2c(c1)N=CC2.

What is the InChIKey of (3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one?

The InChIKey is QACZOACKTIYQBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H16F4N2O2/c24-18-11-15(6-7-22(18)31-23(25,26)27)17(19-3-1-2-9-28-19)13-21(30)16-5-4-14-8-10-29-20(14)12-16/h1-7,9-12,17H,8,13H2/t17-/m0/s1.

What are the key properties of (3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one?

(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one has a molecular weight of 428.39 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 149003527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).