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

C27H24ClN3O5S — CID 146230610

IUPACmethyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nc(-c3ccccc3Cl)c3ccc(C(=O)NC4(C)CCS(=O)(=O)C4)cc32)c1
InChIInChI=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)
InChIKeyPJNCDIQEKAVVPU-UHFFFAOYSA-N
MW538.03 g/mol
LogP4.44
Rot. Bonds5

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 Namemethyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
PubChem CID146230610
Molecular FormulaC27H24ClN3O5S
Molecular Weight538.03 g/mol
Exact Mass537.11
IUPAC Namemethyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nc(-c3ccccc3Cl)c3ccc(C(=O)NC4(C)CCS(=O)(=O)C4)cc32)c1
InChIInChI=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)
InChIKeyPJNCDIQEKAVVPU-UHFFFAOYSA-N
XLogP4.44
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.03
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).