3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide

C32H31FN6O3 — CID 66992521

About 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide

3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide (PubChem CID 66992521) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide
• PubChem CID: 66992521
• Molecular Formula: C32H31FN6O3
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.24
• IUPAC Name: 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(-c2ccc(NC(=O)C(C)NC)c(=O)n2Cc2cncc(-n3cc(C)c4cc(F)ccc43)c2)c1
• InChI: InChI=1S/C32H31FN6O3/c1-19-17-38(29-10-8-24(33)14-26(19)29)25-12-21(15-36-16-25)18-39-28(22-6-5-7-23(13-22)31(41)35-4)11-9-27(32(39)42)37-30(40)20(2)34-3/h5-17,20,34H,18H2,1-4H3,(H,35,41)(H,37,40)
• InChIKey: RPFITHXKXWZFKX-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 110.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide?

The IUPAC name of 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide (CID 66992521) is 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide.

What is the SMILES notation for 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide?

The canonical SMILES for 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(NC(=O)C(C)NC)c(=O)n2Cc2cncc(-n3cc(C)c4cc(F)ccc43)c2)c1.

What is the InChIKey of 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide?

The InChIKey is RPFITHXKXWZFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3/c1-19-17-38(29-10-8-24(33)14-26(19)29)25-12-21(15-36-16-25)18-39-28(22-6-5-7-23(13-22)31(41)35-4)11-9-27(32(39)42)37-30(40)20(2)34-3/h5-17,20,34H,18H2,1-4H3,(H,35,41)(H,37,40).

What are the key properties of 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide?

3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide has a molecular weight of 566.64 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 66992521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).