ethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate

C37H25F2N3O2S — CID 53301480

IUPACethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N3C(c4ccsc4)=Cc4ccc(F)cc4C3c3c[nH]c4ccc(C#N)cc34)cc2)cc1F
InChIInChI=1S/C37H25F2N3O2S/c1-2-44-37(43)29-11-7-24(16-33(29)39)23-5-9-28(10-6-23)42-35(26-13-14-45-21-26)17-25-4-8-27(38)18-30(25)36(42)32-20-41-34-12-3-22(19-40)15-31(32)34/h3-18,20-21,36,41H,2H2,1H3
InChIKeyZNBKNCPDXPZFEK-UHFFFAOYSA-N
MW613.69 g/mol
LogP9.33
Rot. Bonds6

About ethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate

ethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate (PubChem CID 53301480) has the molecular formula C37H25F2N3O2S and a molecular weight of 613.69 g/mol. Its IUPAC name is ethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate
PubChem CID53301480
Molecular FormulaC37H25F2N3O2S
Molecular Weight613.69 g/mol
Exact Mass613.16
IUPAC Nameethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N3C(c4ccsc4)=Cc4ccc(F)cc4C3c3c[nH]c4ccc(C#N)cc34)cc2)cc1F
InChIInChI=1S/C37H25F2N3O2S/c1-2-44-37(43)29-11-7-24(16-33(29)39)23-5-9-28(10-6-23)42-35(26-13-14-45-21-26)17-25-4-8-27(38)18-30(25)36(42)32-20-41-34-12-3-22(19-40)15-31(32)34/h3-18,20-21,36,41H,2H2,1H3
InChIKeyZNBKNCPDXPZFEK-UHFFFAOYSA-N
XLogP9.33
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate?
The IUPAC name of ethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate (CID 53301480) is ethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate?
The canonical SMILES for ethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate is CCOC(=O)c1ccc(-c2ccc(N3C(c4ccsc4)=Cc4ccc(F)cc4C3c3c[nH]c4ccc(C#N)cc34)cc2)cc1F.
What is the InChIKey of ethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate?
The InChIKey is ZNBKNCPDXPZFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25F2N3O2S/c1-2-44-37(43)29-11-7-24(16-33(29)39)23-5-9-28(10-6-23)42-35(26-13-14-45-21-26)17-25-4-8-27(38)18-30(25)36(42)32-20-41-34-12-3-22(19-40)15-31(32)34/h3-18,20-21,36,41H,2H2,1H3.
What are the key properties of ethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate?
ethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate has a molecular weight of 613.69 g/mol, XLogP of 9.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-(5-cyano-1H-indol-3-yl)-7-fluoro-3-thiophen-3-yl-1H-isoquinolin-2-yl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 53301480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).