3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide

C21H24ClN3O3S — CID 134523061

IUPAC3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide
SMILESCC(C)n1nc(-c2ccccc2Cl)c2ccc(C(=O)NC3CCS(O)(O)C3)cc21
InChIInChI=1S/C21H24ClN3O3S/c1-13(2)25-19-11-14(21(26)23-15-9-10-29(27,28)12-15)7-8-17(19)20(24-25)16-5-3-4-6-18(16)22/h3-8,11,13,15,27-28H,9-10,12H2,1-2H3,(H,23,26)
InChIKeyLIRWSNYGUBVRMU-UHFFFAOYSA-N
MW433.96 g/mol
LogP5.19
Rot. Bonds4

About 3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide

3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide (PubChem CID 134523061) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide
PubChem CID134523061
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide
SMILESCC(C)n1nc(-c2ccccc2Cl)c2ccc(C(=O)NC3CCS(O)(O)C3)cc21
InChIInChI=1S/C21H24ClN3O3S/c1-13(2)25-19-11-14(21(26)23-15-9-10-29(27,28)12-15)7-8-17(19)20(24-25)16-5-3-4-6-18(16)22/h3-8,11,13,15,27-28H,9-10,12H2,1-2H3,(H,23,26)
InChIKeyLIRWSNYGUBVRMU-UHFFFAOYSA-N
XLogP5.19
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.96
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-propan-2-ylindazole-6-carboxamide
CID 70852914
3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
CID 139465046
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxetan-3-yl)indazole-6-carboxamide
CID 134522059
3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide
CID 134522532
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(4-hydroxy-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
CID 134522049
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-2-hydroxycyclopentyl]indazole-6-carboxamide
CID 146220196
3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide
CID 134522099
3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522656
N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide
CID 139465048
methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
CID 134522546
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522119
methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
CID 146230610

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide (CID 134523061) is 3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide is CC(C)n1nc(-c2ccccc2Cl)c2ccc(C(=O)NC3CCS(O)(O)C3)cc21.
What is the InChIKey of 3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide?
The InChIKey is LIRWSNYGUBVRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-13(2)25-19-11-14(21(26)23-15-9-10-29(27,28)12-15)7-8-17(19)20(24-25)16-5-3-4-6-18(16)22/h3-8,11,13,15,27-28H,9-10,12H2,1-2H3,(H,23,26).
What are the key properties of 3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide?
3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide has a molecular weight of 433.96 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide is sourced from PubChem (CID 134523061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).