methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate

C27H24ClN3O5S — CID 146230610

About methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate

methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate (PubChem CID 146230610) has the molecular formula C27H24ClN3O5S and a molecular weight of 538.03 g/mol. Its IUPAC name is methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
• PubChem CID: 146230610
• Molecular Formula: C27H24ClN3O5S
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.11
• IUPAC Name: methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2nc(-c3ccccc3Cl)c3ccc(C(=O)NC4(C)CCS(=O)(=O)C4)cc32)c1
• InChI: InChI=1S/C27H24ClN3O5S/c1-27(12-13-37(34,35)16-27)29-25(32)17-10-11-21-23(15-17)31(19-7-5-6-18(14-19)26(33)36-2)30-24(21)20-8-3-4-9-22(20)28/h3-11,14-15H,12-13,16H2,1-2H3,(H,29,32)
• InChIKey: PJNCDIQEKAVVPU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 107.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate?

The IUPAC name of methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate (CID 146230610) is methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate.

What is the SMILES notation for methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate?

The canonical SMILES for methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate is COC(=O)c1cccc(-n2nc(-c3ccccc3Cl)c3ccc(C(=O)NC4(C)CCS(=O)(=O)C4)cc32)c1.

What is the InChIKey of methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate?

The InChIKey is PJNCDIQEKAVVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5S/c1-27(12-13-37(34,35)16-27)29-25(32)17-10-11-21-23(15-17)31(19-7-5-6-18(14-19)26(33)36-2)30-24(21)20-8-3-4-9-22(20)28/h3-11,14-15H,12-13,16H2,1-2H3,(H,29,32).

What are the key properties of methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate?

methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate has a molecular weight of 538.03 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate is sourced from PubChem (CID 146230610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).