(1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate

C20H17BrN2O4 — CID 16617055

IUPAC(1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCc2cn3ccccc3c2C#N)cc1OC
InChIInChI=1S/C20H17BrN2O4/c1-3-26-19-16(21)8-13(9-18(19)25-2)20(24)27-12-14-11-23-7-5-4-6-17(23)15(14)10-22/h4-9,11H,3,12H2,1-2H3
InChIKeyGZEOVMULINNJPN-UHFFFAOYSA-N
MW429.27 g/mol
LogP4.34
Rot. Bonds6

About (1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate

(1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 16617055) has the molecular formula C20H17BrN2O4 and a molecular weight of 429.27 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID16617055
Molecular FormulaC20H17BrN2O4
Molecular Weight429.27 g/mol
Exact Mass428.04
IUPAC Name(1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCc2cn3ccccc3c2C#N)cc1OC
InChIInChI=1S/C20H17BrN2O4/c1-3-26-19-16(21)8-13(9-18(19)25-2)20(24)27-12-14-11-23-7-5-4-6-17(23)15(14)10-22/h4-9,11H,3,12H2,1-2H3
InChIKeyGZEOVMULINNJPN-UHFFFAOYSA-N
XLogP4.34
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate (CID 16617055) is (1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OCc2cn3ccccc3c2C#N)cc1OC.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is GZEOVMULINNJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4/c1-3-26-19-16(21)8-13(9-18(19)25-2)20(24)27-12-14-11-23-7-5-4-6-17(23)15(14)10-22/h4-9,11H,3,12H2,1-2H3.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate?
(1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 429.27 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 16617055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).