methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate

C25H17ClN2O3 — CID 118285941

IUPACmethyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate
SMILESC#Cc1ccc2c(-c3ccc(C(=O)OC)cc3)nn(C(=O)c3c(C)cccc3Cl)c2c1
InChIInChI=1S/C25H17ClN2O3/c1-4-16-8-13-19-21(14-16)28(24(29)22-15(2)6-5-7-20(22)26)27-23(19)17-9-11-18(12-10-17)25(30)31-3/h1,5-14H,2-3H3
InChIKeyLKPSCNDDQADVQY-UHFFFAOYSA-N
MW428.88 g/mol
LogP5.12
Rot. Bonds3

About methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate

methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate (PubChem CID 118285941) has the molecular formula C25H17ClN2O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate
PubChem CID118285941
Molecular FormulaC25H17ClN2O3
Molecular Weight428.88 g/mol
Exact Mass428.09
IUPAC Namemethyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate
SMILESC#Cc1ccc2c(-c3ccc(C(=O)OC)cc3)nn(C(=O)c3c(C)cccc3Cl)c2c1
InChIInChI=1S/C25H17ClN2O3/c1-4-16-8-13-19-21(14-16)28(24(29)22-15(2)6-5-7-20(22)26)27-23(19)17-9-11-18(12-10-17)25(30)31-3/h1,5-14H,2-3H3
InChIKeyLKPSCNDDQADVQY-UHFFFAOYSA-N
XLogP5.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate
CID 90039032
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 118285943
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
CID 90039224
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038962
1-(2-chloro-6-methylbenzoyl)-3-iodoindazole-6-carbohydrazide
CID 118285958
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038542
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 118215964
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid
CID 73295762
(2-chloro-6-methylphenyl)-(3-iodoindazol-1-yl)methanone
CID 118285869
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90039090
methyl 4-ethynylbenzoate
CID 640163
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methylimidazol-4-yl)indazol-3-yl]benzoic acid
CID 90039191

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate?
The IUPAC name of methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate (CID 118285941) is methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate is C#Cc1ccc2c(-c3ccc(C(=O)OC)cc3)nn(C(=O)c3c(C)cccc3Cl)c2c1.
What is the InChIKey of methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate?
The InChIKey is LKPSCNDDQADVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O3/c1-4-16-8-13-19-21(14-16)28(24(29)22-15(2)6-5-7-20(22)26)27-23(19)17-9-11-18(12-10-17)25(30)31-3/h1,5-14H,2-3H3.
What are the key properties of methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate?
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate has a molecular weight of 428.88 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate is sourced from PubChem (CID 118285941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).