(2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide

C28H33F2N3O4 — CID 69319270

About (2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide

(2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide (PubChem CID 69319270) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is (2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
• PubChem CID: 69319270
• Molecular Formula: C28H33F2N3O4
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.24
• IUPAC Name: (2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCc3ccc(F)cc3F)c2c1
• InChI: InChI=1S/C28H33F2N3O4/c1-17(34)7-5-4-6-8-26(28(36)31-16-19-9-10-20(29)13-24(19)30)33-27(35)15-22-18(2)32-25-12-11-21(37-3)14-23(22)25/h9-14,26,32H,4-8,15-16H2,1-3H3,(H,31,36)(H,33,35)/t26-/m0/s1
• InChIKey: IZKSEPYTPGFOAT-SANMLTNESA-N
• XLogP: 4.65
• TPSA: 100.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?

The IUPAC name of (2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide (CID 69319270) is (2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide.

What is the SMILES notation for (2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?

The canonical SMILES for (2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCc3ccc(F)cc3F)c2c1.

What is the InChIKey of (2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?

The InChIKey is IZKSEPYTPGFOAT-SANMLTNESA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-17(34)7-5-4-6-8-26(28(36)31-16-19-9-10-20(29)13-24(19)30)33-27(35)15-22-18(2)32-25-12-11-21(37-3)14-23(22)25/h9-14,26,32H,4-8,15-16H2,1-3H3,(H,31,36)(H,33,35)/t26-/m0/s1.

What are the key properties of (2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?

(2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide has a molecular weight of 513.59 g/mol, XLogP of 4.65, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide is sourced from PubChem (CID 69319270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).