N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide

C29H26F3N5O3 — CID 71213208

About N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide

N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide (PubChem CID 71213208) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide.

Molecular Properties

• Compound Name: N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide
• PubChem CID: 71213208
• Molecular Formula: C29H26F3N5O3
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide
• SMILES: CNC(=O)CNC(=O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(C)cc3)c2)C(F)(F)F)c2ccccc21
• InChI: InChI=1S/C29H26F3N5O3/c1-18-7-10-21(11-8-18)37-24-12-9-20(13-19(24)14-35-37)28(40,29(30,31)32)23-16-36(25-6-4-3-5-22(23)25)17-27(39)34-15-26(38)33-2/h3-14,16,40H,15,17H2,1-2H3,(H,33,38)(H,34,39)
• InChIKey: BWFVMFCKGRHGAL-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 101.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide?

The IUPAC name of N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide (CID 71213208) is N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide.

What is the SMILES notation for N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide?

The canonical SMILES for N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide is CNC(=O)CNC(=O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(C)cc3)c2)C(F)(F)F)c2ccccc21.

What is the InChIKey of N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide?

The InChIKey is BWFVMFCKGRHGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c1-18-7-10-21(11-8-18)37-24-12-9-20(13-19(24)14-35-37)28(40,29(30,31)32)23-16-36(25-6-4-3-5-22(23)25)17-27(39)34-15-26(38)33-2/h3-14,16,40H,15,17H2,1-2H3,(H,33,38)(H,34,39).

What are the key properties of N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide?

N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide has a molecular weight of 549.55 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide is sourced from PubChem (CID 71213208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).