(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate

C19H16N2O4 — CID 16616910

IUPAC(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCc2cn3ccccc3c2C#N)c1OC
InChIInChI=1S/C19H16N2O4/c1-23-17-8-5-6-14(18(17)24-2)19(22)25-12-13-11-21-9-4-3-7-16(21)15(13)10-20/h3-9,11H,12H2,1-2H3
InChIKeyRXFDQSPDIRAZNL-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.19
Rot. Bonds5

About (1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate

(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate (PubChem CID 16616910) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate
PubChem CID16616910
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCc2cn3ccccc3c2C#N)c1OC
InChIInChI=1S/C19H16N2O4/c1-23-17-8-5-6-14(18(17)24-2)19(22)25-12-13-11-21-9-4-3-7-16(21)15(13)10-20/h3-9,11H,12H2,1-2H3
InChIKeyRXFDQSPDIRAZNL-UHFFFAOYSA-N
XLogP3.19
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
CID 16617055
(1-cyanoindolizin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 16617004
(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
CID 16617072
(1-cyanoindolizin-2-yl)methyl pyridine-2-carboxylate
CID 18148882
2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide
CID 47019616
(1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 55554167
(1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16616439
(1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate
CID 16616468
(1-cyanoindolizin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55930254
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 16582195
(1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate
CID 55640628
(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 42936749

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate (CID 16616910) is (1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCc2cn3ccccc3c2C#N)c1OC.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate?
The InChIKey is RXFDQSPDIRAZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-23-17-8-5-6-14(18(17)24-2)19(22)25-12-13-11-21-9-4-3-7-16(21)15(13)10-20/h3-9,11H,12H2,1-2H3.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate?
(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate has a molecular weight of 336.35 g/mol, XLogP of 3.19, 5 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 2,3-dimethoxybenzoate is sourced from PubChem (CID 16616910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).