(1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate

C21H17N3O3 — CID 16616503

IUPAC(1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCc1cn2ccccc2c1C#N
InChIInChI=1S/C21H17N3O3/c1-15(25)23-19(11-16-7-3-2-4-8-16)21(26)27-14-17-13-24-10-6-5-9-20(24)18(17)12-22/h2-11,13H,14H2,1H3,(H,23,25)/b19-11-
InChIKeyKSMVTJPMSNKTTD-ODLFYWEKSA-N
MW359.39 g/mol
LogP3.03
Rot. Bonds5

About (1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate

(1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 16616503) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID16616503
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name(1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCc1cn2ccccc2c1C#N
InChIInChI=1S/C21H17N3O3/c1-15(25)23-19(11-16-7-3-2-4-8-16)21(26)27-14-17-13-24-10-6-5-9-20(24)18(17)12-22/h2-11,13H,14H2,1H3,(H,23,25)/b19-11-
InChIKeyKSMVTJPMSNKTTD-ODLFYWEKSA-N
XLogP3.03
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate (CID 16616503) is (1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1cn2ccccc2c1C#N.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is KSMVTJPMSNKTTD-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-15(25)23-19(11-16-7-3-2-4-8-16)21(26)27-14-17-13-24-10-6-5-9-20(24)18(17)12-22/h2-11,13H,14H2,1H3,(H,23,25)/b19-11-.
What are the key properties of (1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate?
(1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 359.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 16616503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).