1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate

C36H30Cl4N4O4 — CID 161435268

IUPAC1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C)ccc12.Cc1ccc2c(C(=O)O)nn(Cc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C20H18Cl2N2O2.C16H12Cl2N2O2/c1-3-26-20(25)9-8-18-16-7-4-13(2)10-19(16)24(23-18)12-14-5-6-15(21)11-17(14)22;1-9-2-5-12-14(6-9)20(19-15(12)16(21)22)8-10-3-4-11(17)7-13(10)18/h4-11H,3,12H2,1-2H3;2-7H,8H2,1H3,(H,21,22)/b9-8+;
InChIKeyVYOHLIMPKRMSDP-HRNDJLQDSA-N
MW724.47 g/mol
LogP9.67
Rot. Bonds8

About 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate

1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate (PubChem CID 161435268) has the molecular formula C36H30Cl4N4O4 and a molecular weight of 724.47 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
PubChem CID161435268
Molecular FormulaC36H30Cl4N4O4
Molecular Weight724.47 g/mol
Exact Mass722.10
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C)ccc12.Cc1ccc2c(C(=O)O)nn(Cc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C20H18Cl2N2O2.C16H12Cl2N2O2/c1-3-26-20(25)9-8-18-16-7-4-13(2)10-19(16)24(23-18)12-14-5-6-15(21)11-17(14)22;1-9-2-5-12-14(6-9)20(19-15(12)16(21)22)8-10-3-4-11(17)7-13(10)18/h4-11H,3,12H2,1-2H3;2-7H,8H2,1H3,(H,21,22)/b9-8+;
InChIKeyVYOHLIMPKRMSDP-HRNDJLQDSA-N
XLogP9.67
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.47
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
CID 58182915
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid
CID 11682309
methyl 3-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoate
CID 76717745
methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate
CID 11661519
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate
CID 69403241
1-[(2,4-dichlorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylic acid
CID 11696000
1-[(2,4-dichlorophenyl)methyl]-3,6-dimethylindazole
CID 143192052
methyl 6-chloro-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 66887924
1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid
CID 68912255
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid
CID 68912253
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(dimethylamino)indazol-3-yl]prop-2-enehydrazide
CID 68914103
ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
CID 68551908

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate (CID 161435268) is 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C)ccc12.Cc1ccc2c(C(=O)O)nn(Cc3ccc(Cl)cc3Cl)c2c1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate?
The InChIKey is VYOHLIMPKRMSDP-HRNDJLQDSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2.C16H12Cl2N2O2/c1-3-26-20(25)9-8-18-16-7-4-13(2)10-19(16)24(23-18)12-14-5-6-15(21)11-17(14)22;1-9-2-5-12-14(6-9)20(19-15(12)16(21)22)8-10-3-4-11(17)7-13(10)18/h4-11H,3,12H2,1-2H3;2-7H,8H2,1H3,(H,21,22)/b9-8+;.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate?
1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate has a molecular weight of 724.47 g/mol, XLogP of 9.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate is sourced from PubChem (CID 161435268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).