6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate

C40H27Cl2F2N5O3 — CID 158045034

IUPAC6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate
SMILESCOC(=O)c1ccc(/C(C#N)=C/c2nn(Cc3ccc(F)cc3)c3cc(Cl)ccc23)cc1.O=Cc1nn(Cc2ccc(F)cc2)c2cc(Cl)ccc12
InChIInChI=1S/C25H17ClFN3O2.C15H10ClFN2O/c1-32-25(31)18-6-4-17(5-7-18)19(14-28)12-23-22-11-8-20(26)13-24(22)30(29-23)15-16-2-9-21(27)10-3-16;16-11-3-6-13-14(9-20)18-19(15(13)7-11)8-10-1-4-12(17)5-2-10/h2-13H,15H2,1H3;1-7,9H,8H2/b19-12+;
InChIKeyFIUPRGNRPTUCJW-NNTHFVATSA-N
MW734.59 g/mol
LogP9.42
Rot. Bonds8

About 6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate

6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate (PubChem CID 158045034) has the molecular formula C40H27Cl2F2N5O3 and a molecular weight of 734.59 g/mol. Its IUPAC name is 6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate.

Molecular Properties

Compound Name6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate
PubChem CID158045034
Molecular FormulaC40H27Cl2F2N5O3
Molecular Weight734.59 g/mol
Exact Mass733.15
IUPAC Name6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate
SMILESCOC(=O)c1ccc(/C(C#N)=C/c2nn(Cc3ccc(F)cc3)c3cc(Cl)ccc23)cc1.O=Cc1nn(Cc2ccc(F)cc2)c2cc(Cl)ccc12
InChIInChI=1S/C25H17ClFN3O2.C15H10ClFN2O/c1-32-25(31)18-6-4-17(5-7-18)19(14-28)12-23-22-11-8-20(26)13-24(22)30(29-23)15-16-2-9-21(27)10-3-16;16-11-3-6-13-14(9-20)18-19(15(13)7-11)8-10-1-4-12(17)5-2-10/h2-13H,15H2,1H3;1-7,9H,8H2/b19-12+;
InChIKeyFIUPRGNRPTUCJW-NNTHFVATSA-N
XLogP9.42
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.59
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate?
The IUPAC name of 6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate (CID 158045034) is 6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate.
What is the SMILES notation for 6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate?
The canonical SMILES for 6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate is COC(=O)c1ccc(/C(C#N)=C/c2nn(Cc3ccc(F)cc3)c3cc(Cl)ccc23)cc1.O=Cc1nn(Cc2ccc(F)cc2)c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate?
The InChIKey is FIUPRGNRPTUCJW-NNTHFVATSA-N. The full InChI is InChI=1S/C25H17ClFN3O2.C15H10ClFN2O/c1-32-25(31)18-6-4-17(5-7-18)19(14-28)12-23-22-11-8-20(26)13-24(22)30(29-23)15-16-2-9-21(27)10-3-16;16-11-3-6-13-14(9-20)18-19(15(13)7-11)8-10-1-4-12(17)5-2-10/h2-13H,15H2,1H3;1-7,9H,8H2/b19-12+;.
What are the key properties of 6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate?
6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate has a molecular weight of 734.59 g/mol, XLogP of 9.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbaldehyde;methyl 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoate is sourced from PubChem (CID 158045034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).