(1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate

C18H13BrN2O3 — CID 16619726

IUPAC(1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate
SMILESN#Cc1c(COC(=O)COc2ccc(Br)cc2)cn2ccccc12
InChIInChI=1S/C18H13BrN2O3/c19-14-4-6-15(7-5-14)23-12-18(22)24-11-13-10-21-8-2-1-3-17(21)16(13)9-20/h1-8,10H,11-12H2
InChIKeyGFLMUUYKXLITNX-UHFFFAOYSA-N
MW385.22 g/mol
LogP3.70
Rot. Bonds5

About (1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate

(1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate (PubChem CID 16619726) has the molecular formula C18H13BrN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate
PubChem CID16619726
Molecular FormulaC18H13BrN2O3
Molecular Weight385.22 g/mol
Exact Mass384.01
IUPAC Name(1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate
SMILESN#Cc1c(COC(=O)COc2ccc(Br)cc2)cn2ccccc12
InChIInChI=1S/C18H13BrN2O3/c19-14-4-6-15(7-5-14)23-12-18(22)24-11-13-10-21-8-2-1-3-17(21)16(13)9-20/h1-8,10H,11-12H2
InChIKeyGFLMUUYKXLITNX-UHFFFAOYSA-N
XLogP3.70
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-cyanoindolizin-2-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 16616982
(1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate
CID 16582227
2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile
CID 47019608
(1-cyanoindolizin-2-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 16619565
(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
CID 16617072
(1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate
CID 16616468
2-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 78877289
(1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 16616466
(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate
CID 16616910
(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18279213
(1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 16617037
(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 2-(4-bromophenoxy)acetate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate (CID 16619726) is (1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate is N#Cc1c(COC(=O)COc2ccc(Br)cc2)cn2ccccc12.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate?
The InChIKey is GFLMUUYKXLITNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3/c19-14-4-6-15(7-5-14)23-12-18(22)24-11-13-10-21-8-2-1-3-17(21)16(13)9-20/h1-8,10H,11-12H2.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate?
(1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate has a molecular weight of 385.22 g/mol, XLogP of 3.70, 5 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-(4-bromophenoxy)acetate is sourced from PubChem (CID 16619726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).