tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate

C16H18N2O2 — CID 56642341

IUPACtert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate
SMILESC=C1c2ccccc2N(C(=O)OC(C)(C)C)C1CC#N
InChIInChI=1S/C16H18N2O2/c1-11-12-7-5-6-8-14(12)18(13(11)9-10-17)15(19)20-16(2,3)4/h5-8,13H,1,9H2,2-4H3
InChIKeyWHYMYTUWRZGAQL-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.74
Rot. Bonds1

About tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate

tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate (PubChem CID 56642341) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate
PubChem CID56642341
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Nametert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate
SMILESC=C1c2ccccc2N(C(=O)OC(C)(C)C)C1CC#N
InChIInChI=1S/C16H18N2O2/c1-11-12-7-5-6-8-14(12)18(13(11)9-10-17)15(19)20-16(2,3)4/h5-8,13H,1,9H2,2-4H3
InChIKeyWHYMYTUWRZGAQL-UHFFFAOYSA-N
XLogP3.74
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate (CID 56642341) is tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate is C=C1c2ccccc2N(C(=O)OC(C)(C)C)C1CC#N.
What is the InChIKey of tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate?
The InChIKey is WHYMYTUWRZGAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-12-7-5-6-8-14(12)18(13(11)9-10-17)15(19)20-16(2,3)4/h5-8,13H,1,9H2,2-4H3.
What are the key properties of tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate?
tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate is sourced from PubChem (CID 56642341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).