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

C12H10N2O2 — CID 951798

IUPACmethyl 2-(3-cyanoindol-1-yl)acetate
SMILESCOC(=O)Cn1cc(C#N)c2ccccc21
InChIInChI=1S/C12H10N2O2/c1-16-12(15)8-14-7-9(6-13)10-4-2-3-5-11(10)14/h2-5,7H,8H2,1H3
InChIKeyKFOOXEPMDGYKQB-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.69
Rot. Bonds2

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

methyl 2-(3-cyanoindol-1-yl)acetate (PubChem CID 951798) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 2-(3-cyanoindol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyanoindol-1-yl)acetate
PubChem CID951798
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Namemethyl 2-(3-cyanoindol-1-yl)acetate
SMILESCOC(=O)Cn1cc(C#N)c2ccccc21
InChIInChI=1S/C12H10N2O2/c1-16-12(15)8-14-7-9(6-13)10-4-2-3-5-11(10)14/h2-5,7H,8H2,1H3
InChIKeyKFOOXEPMDGYKQB-UHFFFAOYSA-N
XLogP1.69
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyanoindol-1-yl)acetate?
The IUPAC name of methyl 2-(3-cyanoindol-1-yl)acetate (CID 951798) is methyl 2-(3-cyanoindol-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-cyanoindol-1-yl)acetate?
The canonical SMILES for methyl 2-(3-cyanoindol-1-yl)acetate is COC(=O)Cn1cc(C#N)c2ccccc21.
What is the InChIKey of methyl 2-(3-cyanoindol-1-yl)acetate?
The InChIKey is KFOOXEPMDGYKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-16-12(15)8-14-7-9(6-13)10-4-2-3-5-11(10)14/h2-5,7H,8H2,1H3.
What are the key properties of methyl 2-(3-cyanoindol-1-yl)acetate?
methyl 2-(3-cyanoindol-1-yl)acetate has a molecular weight of 214.22 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyanoindol-1-yl)acetate is sourced from PubChem (CID 951798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).