3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one

C31H31F2N3O2 — CID 147694021

About 3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one

3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one (PubChem CID 147694021) has the molecular formula C31H31F2N3O2 and a molecular weight of 515.60 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one
• PubChem CID: 147694021
• Molecular Formula: C31H31F2N3O2
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.24
• IUPAC Name: 3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one
• SMILES: CC[C@H]1COC(c2ccc3c(C(=O)CCc4cc(F)cc(F)c4)c(C(C)C)n(Cc4ccccn4)c3c2)=N1
• InChI: InChI=1S/C31H31F2N3O2/c1-4-24-18-38-31(35-24)21-9-10-26-27(15-21)36(17-25-7-5-6-12-34-25)30(19(2)3)29(26)28(37)11-8-20-13-22(32)16-23(33)14-20/h5-7,9-10,12-16,19,24H,4,8,11,17-18H2,1-3H3/t24-/m0/s1
• InChIKey: GRNLHTZDAHQVDI-DEOSSOPVSA-N
• XLogP: 6.86
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?

The IUPAC name of 3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one (CID 147694021) is 3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one.

What is the SMILES notation for 3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?

The canonical SMILES for 3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one is CC[C@H]1COC(c2ccc3c(C(=O)CCc4cc(F)cc(F)c4)c(C(C)C)n(Cc4ccccn4)c3c2)=N1.

What is the InChIKey of 3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?

The InChIKey is GRNLHTZDAHQVDI-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H31F2N3O2/c1-4-24-18-38-31(35-24)21-9-10-26-27(15-21)36(17-25-7-5-6-12-34-25)30(19(2)3)29(26)28(37)11-8-20-13-22(32)16-23(33)14-20/h5-7,9-10,12-16,19,24H,4,8,11,17-18H2,1-3H3/t24-/m0/s1.

What are the key properties of 3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?

3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one has a molecular weight of 515.60 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluorophenyl)-1-[6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one is sourced from PubChem (CID 147694021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).