(1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate

C19H12N2O3 — CID 16616468

IUPAC(1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate
SMILESN#Cc1c(COC(=O)c2cc3ccccc3o2)cn2ccccc12
InChIInChI=1S/C19H12N2O3/c20-10-15-14(11-21-8-4-3-6-16(15)21)12-23-19(22)18-9-13-5-1-2-7-17(13)24-18/h1-9,11H,12H2
InChIKeySCOSIRKOSDLPOZ-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.91
Rot. Bonds3

About (1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate

(1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate (PubChem CID 16616468) has the molecular formula C19H12N2O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate
PubChem CID16616468
Molecular FormulaC19H12N2O3
Molecular Weight316.32 g/mol
Exact Mass316.08
IUPAC Name(1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate
SMILESN#Cc1c(COC(=O)c2cc3ccccc3o2)cn2ccccc12
InChIInChI=1S/C19H12N2O3/c20-10-15-14(11-21-8-4-3-6-16(15)21)12-23-19(22)18-9-13-5-1-2-7-17(13)24-18/h1-9,11H,12H2
InChIKeySCOSIRKOSDLPOZ-UHFFFAOYSA-N
XLogP3.91
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
CID 16617072
(1-cyanoindolizin-2-yl)methyl pyridine-2-carboxylate
CID 18148882
(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18279213
(1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730421
(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate
CID 16616910
(1-cyanoindolizin-2-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 16619565
(1-cyanoindolizin-2-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 16616982
(1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate
CID 55640628
(1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 55554167
(1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16624698
(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55482263
(1-cyanoindolizin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55930254

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate (CID 16616468) is (1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate is N#Cc1c(COC(=O)c2cc3ccccc3o2)cn2ccccc12.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate?
The InChIKey is SCOSIRKOSDLPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O3/c20-10-15-14(11-21-8-4-3-6-16(15)21)12-23-19(22)18-9-13-5-1-2-7-17(13)24-18/h1-9,11H,12H2.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate?
(1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 3.91, 3 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 1-benzofuran-2-carboxylate is sourced from PubChem (CID 16616468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).