propan-2-yl 2-(3-cyanoindol-1-yl)acetate

C14H14N2O2 — CID 951682

IUPACpropan-2-yl 2-(3-cyanoindol-1-yl)acetate
SMILESCC(C)OC(=O)Cn1cc(C#N)c2ccccc21
InChIInChI=1S/C14H14N2O2/c1-10(2)18-14(17)9-16-8-11(7-15)12-5-3-4-6-13(12)16/h3-6,8,10H,9H2,1-2H3
InChIKeyFWPBMTUXFLQOFZ-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.46
Rot. Bonds3

About propan-2-yl 2-(3-cyanoindol-1-yl)acetate

propan-2-yl 2-(3-cyanoindol-1-yl)acetate (PubChem CID 951682) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is propan-2-yl 2-(3-cyanoindol-1-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-cyanoindol-1-yl)acetate
PubChem CID951682
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Namepropan-2-yl 2-(3-cyanoindol-1-yl)acetate
SMILESCC(C)OC(=O)Cn1cc(C#N)c2ccccc21
InChIInChI=1S/C14H14N2O2/c1-10(2)18-14(17)9-16-8-11(7-15)12-5-3-4-6-13(12)16/h3-6,8,10H,9H2,1-2H3
InChIKeyFWPBMTUXFLQOFZ-UHFFFAOYSA-N
XLogP2.46
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-cyanoindol-1-yl)acetate?
The IUPAC name of propan-2-yl 2-(3-cyanoindol-1-yl)acetate (CID 951682) is propan-2-yl 2-(3-cyanoindol-1-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(3-cyanoindol-1-yl)acetate?
The canonical SMILES for propan-2-yl 2-(3-cyanoindol-1-yl)acetate is CC(C)OC(=O)Cn1cc(C#N)c2ccccc21.
What is the InChIKey of propan-2-yl 2-(3-cyanoindol-1-yl)acetate?
The InChIKey is FWPBMTUXFLQOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10(2)18-14(17)9-16-8-11(7-15)12-5-3-4-6-13(12)16/h3-6,8,10H,9H2,1-2H3.
What are the key properties of propan-2-yl 2-(3-cyanoindol-1-yl)acetate?
propan-2-yl 2-(3-cyanoindol-1-yl)acetate has a molecular weight of 242.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-cyanoindol-1-yl)acetate is sourced from PubChem (CID 951682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).