3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate

C38H42FN5O7 — CID 170857940

About 3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate

3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate (PubChem CID 170857940) has the molecular formula C38H42FN5O7 and a molecular weight of 699.78 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate.

Molecular Properties

• Compound Name: 3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
• PubChem CID: 170857940
• Molecular Formula: C38H42FN5O7
• Molecular Weight: 699.78 g/mol
• Exact Mass: 699.31
• IUPAC Name: 3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
• SMILES: COc1ccc2c(C(=O)C(C)C)nn(CC(=O)OCCCN(Cc3ccccc3F)C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)c2c1
• InChI: InChI=1S/C38H42FN5O7/c1-23(2)37(47)35-28-14-12-26(49-5)18-31(28)43(40-35)21-33(45)42(20-25-10-7-8-11-30(25)39)16-9-17-51-34(46)22-44-32-19-27(50-6)13-15-29(32)36(41-44)38(48)24(3)4/h7-8,10-15,18-19,23-24H,9,16-17,20-22H2,1-6H3
• InChIKey: MNMSSGBMIHHRGX-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 134.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.78
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?

The IUPAC name of 3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate (CID 170857940) is 3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate.

What is the SMILES notation for 3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?

The canonical SMILES for 3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate is COc1ccc2c(C(=O)C(C)C)nn(CC(=O)OCCCN(Cc3ccccc3F)C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)c2c1.

What is the InChIKey of 3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?

The InChIKey is MNMSSGBMIHHRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN5O7/c1-23(2)37(47)35-28-14-12-26(49-5)18-31(28)43(40-35)21-33(45)42(20-25-10-7-8-11-30(25)39)16-9-17-51-34(46)22-44-32-19-27(50-6)13-15-29(32)36(41-44)38(48)24(3)4/h7-8,10-15,18-19,23-24H,9,16-17,20-22H2,1-6H3.

What are the key properties of 3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?

3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate has a molecular weight of 699.78 g/mol, XLogP of 5.88, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate is sourced from PubChem (CID 170857940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).