methyl 3-(cyanomethyl)indole-1-carboxylate

C12H10N2O2 — CID 611773

IUPACmethyl 3-(cyanomethyl)indole-1-carboxylate
SMILESCOC(=O)n1cc(CC#N)c2ccccc21
InChIInChI=1S/C12H10N2O2/c1-16-12(15)14-8-9(6-7-13)10-4-2-3-5-11(10)14/h2-5,8H,6H2,1H3
InChIKeyTXQDKALLAHDYAF-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.32
Rot. Bonds1

About methyl 3-(cyanomethyl)indole-1-carboxylate

methyl 3-(cyanomethyl)indole-1-carboxylate (PubChem CID 611773) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 3-(cyanomethyl)indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyanomethyl)indole-1-carboxylate
PubChem CID611773
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Namemethyl 3-(cyanomethyl)indole-1-carboxylate
SMILESCOC(=O)n1cc(CC#N)c2ccccc21
InChIInChI=1S/C12H10N2O2/c1-16-12(15)14-8-9(6-7-13)10-4-2-3-5-11(10)14/h2-5,8H,6H2,1H3
InChIKeyTXQDKALLAHDYAF-UHFFFAOYSA-N
XLogP2.32
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyanomethyl)indole-1-carboxylate?
The IUPAC name of methyl 3-(cyanomethyl)indole-1-carboxylate (CID 611773) is methyl 3-(cyanomethyl)indole-1-carboxylate.
What is the SMILES notation for methyl 3-(cyanomethyl)indole-1-carboxylate?
The canonical SMILES for methyl 3-(cyanomethyl)indole-1-carboxylate is COC(=O)n1cc(CC#N)c2ccccc21.
What is the InChIKey of methyl 3-(cyanomethyl)indole-1-carboxylate?
The InChIKey is TXQDKALLAHDYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-16-12(15)14-8-9(6-7-13)10-4-2-3-5-11(10)14/h2-5,8H,6H2,1H3.
What are the key properties of methyl 3-(cyanomethyl)indole-1-carboxylate?
methyl 3-(cyanomethyl)indole-1-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyanomethyl)indole-1-carboxylate is sourced from PubChem (CID 611773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).