methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate

C25H26ClFN4O5 — CID 130299755

About methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate

methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate (PubChem CID 130299755) has the molecular formula C25H26ClFN4O5 and a molecular weight of 516.96 g/mol. Its IUPAC name is methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate
• PubChem CID: 130299755
• Molecular Formula: C25H26ClFN4O5
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.16
• IUPAC Name: methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)c(C(C)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C(C)C
• InChI: InChI=1S/C25H26ClFN4O5/c1-14(2)30(12-21(33)28-11-17-6-5-7-19(26)23(17)27)22(34)13-31-20-9-8-16(25(35)36-4)10-18(20)24(29-31)15(3)32/h5-10,14H,11-13H2,1-4H3,(H,28,33)
• InChIKey: FROZDCQARCDODF-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate?

The IUPAC name of methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate (CID 130299755) is methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate.

What is the SMILES notation for methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate?

The canonical SMILES for methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(C)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C(C)C.

What is the InChIKey of methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate?

The InChIKey is FROZDCQARCDODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O5/c1-14(2)30(12-21(33)28-11-17-6-5-7-19(26)23(17)27)22(34)13-31-20-9-8-16(25(35)36-4)10-18(20)24(29-31)15(3)32/h5-10,14H,11-13H2,1-4H3,(H,28,33).

What are the key properties of methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate?

methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate has a molecular weight of 516.96 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate is sourced from PubChem (CID 130299755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).