3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide

C33H27F2N3O3 — CID 160868764

About 3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide

3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide (PubChem CID 160868764) has the molecular formula C33H27F2N3O3 and a molecular weight of 551.59 g/mol. Its IUPAC name is 3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide
• PubChem CID: 160868764
• Molecular Formula: C33H27F2N3O3
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.20
• IUPAC Name: 3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide
• SMILES: CC(=O)c1cn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2cccc(C(N)=O)c2)c2ccccc12
• InChI: InChI=1S/C33H27F2N3O3/c1-20(39)30-19-38(31-10-3-2-8-29(30)31)18-27(40)16-24(12-21-13-25(34)17-26(35)14-21)32-28(9-5-11-37-32)22-6-4-7-23(15-22)33(36)41/h2-11,13-15,17,19,24H,12,16,18H2,1H3,(H2,36,41)/t24-/m1/s1
• InChIKey: SLMGEOKGXHJWGD-XMMPIXPASA-N
• XLogP: 6.27
• TPSA: 95.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide?

The IUPAC name of 3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide (CID 160868764) is 3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide is CC(=O)c1cn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2cccc(C(N)=O)c2)c2ccccc12.

What is the InChIKey of 3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide?

The InChIKey is SLMGEOKGXHJWGD-XMMPIXPASA-N. The full InChI is InChI=1S/C33H27F2N3O3/c1-20(39)30-19-38(31-10-3-2-8-29(30)31)18-27(40)16-24(12-21-13-25(34)17-26(35)14-21)32-28(9-5-11-37-32)22-6-4-7-23(15-22)33(36)41/h2-11,13-15,17,19,24H,12,16,18H2,1H3,(H2,36,41)/t24-/m1/s1.

What are the key properties of 3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide?

3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide has a molecular weight of 551.59 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 160868764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).