propan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate

C16H16N2O2 — CID 917117

IUPACpropan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate
SMILESCC(C)OC(=O)/C(C#N)=C/c1cn(C)c2ccccc12
InChIInChI=1S/C16H16N2O2/c1-11(2)20-16(19)12(9-17)8-13-10-18(3)15-7-5-4-6-14(13)15/h4-8,10-11H,1-3H3/b12-8+
InChIKeyUTTAUBPULVHFKP-XYOKQWHBSA-N
MW268.32 g/mol
LogP3.04
Rot. Bonds3

About propan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate

propan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate (PubChem CID 917117) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is propan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate
PubChem CID917117
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Namepropan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate
SMILESCC(C)OC(=O)/C(C#N)=C/c1cn(C)c2ccccc12
InChIInChI=1S/C16H16N2O2/c1-11(2)20-16(19)12(9-17)8-13-10-18(3)15-7-5-4-6-14(13)15/h4-8,10-11H,1-3H3/b12-8+
InChIKeyUTTAUBPULVHFKP-XYOKQWHBSA-N
XLogP3.04
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate (CID 917117) is propan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate is CC(C)OC(=O)/C(C#N)=C/c1cn(C)c2ccccc12.
What is the InChIKey of propan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate?
The InChIKey is UTTAUBPULVHFKP-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-11(2)20-16(19)12(9-17)8-13-10-18(3)15-7-5-4-6-14(13)15/h4-8,10-11H,1-3H3/b12-8+.
What are the key properties of propan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate?
propan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate has a molecular weight of 268.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoate is sourced from PubChem (CID 917117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).