methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate

C27H24ClN3O5S — CID 134522546

IUPACmethyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nc(-c3ccccc3Cl)c3ccc(C(=O)NC4(C)CCS(=O)(=O)C4)cc32)cc1
InChIInChI=1S/C27H24ClN3O5S/c1-27(13-14-37(34,35)16-27)29-25(32)18-9-12-21-23(15-18)31(19-10-7-17(8-11-19)26(33)36-2)30-24(21)20-5-3-4-6-22(20)28/h3-12,15H,13-14,16H2,1-2H3,(H,29,32)
InChIKeyDIKUYWCBKNPDHO-UHFFFAOYSA-N
MW538.03 g/mol
LogP4.44
Rot. Bonds5

About methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate

methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate (PubChem CID 134522546) has the molecular formula C27H24ClN3O5S and a molecular weight of 538.03 g/mol. Its IUPAC name is methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
PubChem CID134522546
Molecular FormulaC27H24ClN3O5S
Molecular Weight538.03 g/mol
Exact Mass537.11
IUPAC Namemethyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nc(-c3ccccc3Cl)c3ccc(C(=O)NC4(C)CCS(=O)(=O)C4)cc32)cc1
InChIInChI=1S/C27H24ClN3O5S/c1-27(13-14-37(34,35)16-27)29-25(32)18-9-12-21-23(15-18)31(19-10-7-17(8-11-19)26(33)36-2)30-24(21)20-5-3-4-6-22(20)28/h3-12,15H,13-14,16H2,1-2H3,(H,29,32)
InChIKeyDIKUYWCBKNPDHO-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

Analyze methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate with MolForge

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Related Compounds

methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
CID 146230610
3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide
CID 134522099
3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide
CID 134522532
3-(2-chlorophenyl)-N-(1-cyanocyclopropyl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522594
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(4-hydroxy-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
CID 134522049
3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
CID 156600955
3-(3-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522509
1-[3-(2-chlorophenyl)-1-(1,3-thiazol-4-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone
CID 147054559
5-(2-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 51183619
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxetan-3-yl)indazole-6-carboxamide
CID 134522059
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-2-hydroxycyclopentyl]indazole-6-carboxamide
CID 146220196
4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide
CID 159628974

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate (CID 134522546) is methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate is COC(=O)c1ccc(-n2nc(-c3ccccc3Cl)c3ccc(C(=O)NC4(C)CCS(=O)(=O)C4)cc32)cc1.
What is the InChIKey of methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate?
The InChIKey is DIKUYWCBKNPDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5S/c1-27(13-14-37(34,35)16-27)29-25(32)18-9-12-21-23(15-18)31(19-10-7-17(8-11-19)26(33)36-2)30-24(21)20-5-3-4-6-22(20)28/h3-12,15H,13-14,16H2,1-2H3,(H,29,32).
What are the key properties of methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate?
methyl 4-[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 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate is sourced from PubChem (CID 134522546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).