ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate

C21H18BrFN2O3 — CID 70484776

IUPACethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)C1C(=O)N(Cc2ccc(Br)cc2F)c2c(C)cccc21
InChIInChI=1S/C21H18BrFN2O3/c1-3-28-21(27)16(10-24)18-15-6-4-5-12(2)19(15)25(20(18)26)11-13-7-8-14(22)9-17(13)23/h4-9,16,18H,3,11H2,1-2H3
InChIKeyBIESHJFHWWMERA-UHFFFAOYSA-N
MW445.29 g/mol
LogP4.23
Rot. Bonds5

About ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate

ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate (PubChem CID 70484776) has the molecular formula C21H18BrFN2O3 and a molecular weight of 445.29 g/mol. Its IUPAC name is ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate
PubChem CID70484776
Molecular FormulaC21H18BrFN2O3
Molecular Weight445.29 g/mol
Exact Mass444.05
IUPAC Nameethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)C1C(=O)N(Cc2ccc(Br)cc2F)c2c(C)cccc21
InChIInChI=1S/C21H18BrFN2O3/c1-3-28-21(27)16(10-24)18-15-6-4-5-12(2)19(15)25(20(18)26)11-13-7-8-14(22)9-17(13)23/h4-9,16,18H,3,11H2,1-2H3
InChIKeyBIESHJFHWWMERA-UHFFFAOYSA-N
XLogP4.23
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate?
The IUPAC name of ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate (CID 70484776) is ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate.
What is the SMILES notation for ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate?
The canonical SMILES for ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate is CCOC(=O)C(C#N)C1C(=O)N(Cc2ccc(Br)cc2F)c2c(C)cccc21.
What is the InChIKey of ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate?
The InChIKey is BIESHJFHWWMERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O3/c1-3-28-21(27)16(10-24)18-15-6-4-5-12(2)19(15)25(20(18)26)11-13-7-8-14(22)9-17(13)23/h4-9,16,18H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate?
ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate has a molecular weight of 445.29 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate is sourced from PubChem (CID 70484776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).