(1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

C22H18N2O3 — CID 16582195

IUPAC(1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCc3cn4ccccc4c3C#N)c2cc1C
InChIInChI=1S/C22H18N2O3/c1-14-7-18-16(12-26-21(18)8-15(14)2)9-22(25)27-13-17-11-24-6-4-3-5-20(24)19(17)10-23/h3-8,11-12H,9,13H2,1-2H3
InChIKeyISVZRBNXQHOLLF-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.46
Rot. Bonds4

About (1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

(1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 16582195) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID16582195
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name(1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCc3cn4ccccc4c3C#N)c2cc1C
InChIInChI=1S/C22H18N2O3/c1-14-7-18-16(12-26-21(18)8-15(14)2)9-22(25)27-13-17-11-24-6-4-3-5-20(24)19(17)10-23/h3-8,11-12H,9,13H2,1-2H3
InChIKeyISVZRBNXQHOLLF-UHFFFAOYSA-N
XLogP4.46
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-cyanoindolizin-2-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 16619565
(1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16619608
(1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate
CID 16616468
(1-cyanoindolizin-2-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 16616982
(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18279213
(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate
CID 16616910
(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
CID 16617072
(2-cyanophenyl)methyl 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8846086
(1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate
CID 16619726
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 55512414
(1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 16616466
(3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251817

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (CID 16582195) is (1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)OCc3cn4ccccc4c3C#N)c2cc1C.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is ISVZRBNXQHOLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-14-7-18-16(12-26-21(18)8-15(14)2)9-22(25)27-13-17-11-24-6-4-3-5-20(24)19(17)10-23/h3-8,11-12H,9,13H2,1-2H3.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 358.40 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 16582195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).