4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide

C27H23ClFN3O4S — CID 159628974

About 4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide

4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide (PubChem CID 159628974) has the molecular formula C27H23ClFN3O4S and a molecular weight of 540.02 g/mol. Its IUPAC name is 4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide
• PubChem CID: 159628974
• Molecular Formula: C27H23ClFN3O4S
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.11
• IUPAC Name: 4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide
• SMILES: CC1(CC(=O)c2ccc3c(-c4cc(C(N)=O)ccc4Cl)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
• InChI: InChI=1S/C27H23ClFN3O4S/c1-27(10-11-37(35,36)15-27)14-24(33)16-2-8-20-23(13-16)32(19-6-4-18(29)5-7-19)31-25(20)21-12-17(26(30)34)3-9-22(21)28/h2-9,12-13H,10-11,14-15H2,1H3,(H2,30,34)
• InChIKey: MOWHOBLLKNAPCE-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 112.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide?

The IUPAC name of 4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide (CID 159628974) is 4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide.

What is the SMILES notation for 4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide?

The canonical SMILES for 4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide is CC1(CC(=O)c2ccc3c(-c4cc(C(N)=O)ccc4Cl)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.

What is the InChIKey of 4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide?

The InChIKey is MOWHOBLLKNAPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O4S/c1-27(10-11-37(35,36)15-27)14-24(33)16-2-8-20-23(13-16)32(19-6-4-18(29)5-7-19)31-25(20)21-12-17(26(30)34)3-9-22(21)28/h2-9,12-13H,10-11,14-15H2,1H3,(H2,30,34).

What are the key properties of 4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide?

4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide has a molecular weight of 540.02 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide is sourced from PubChem (CID 159628974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).