tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate

C21H20N2O2 — CID 25190804

IUPACtert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CC#N)cc2)cc2ccccc21
InChIInChI=1S/C21H20N2O2/c1-21(2,3)25-20(24)23-18-7-5-4-6-17(18)14-19(23)16-10-8-15(9-11-16)12-13-22/h4-11,14H,12H2,1-3H3
InChIKeyUSXVGBNPSOPVMP-UHFFFAOYSA-N
MW332.40 g/mol
LogP5.16
Rot. Bonds2

About tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate

tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate (PubChem CID 25190804) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
PubChem CID25190804
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Nametert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CC#N)cc2)cc2ccccc21
InChIInChI=1S/C21H20N2O2/c1-21(2,3)25-20(24)23-18-7-5-4-6-17(18)14-19(23)16-10-8-15(9-11-16)12-13-22/h4-11,14H,12H2,1-3H3
InChIKeyUSXVGBNPSOPVMP-UHFFFAOYSA-N
XLogP5.16
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate (CID 25190804) is tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(CC#N)cc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate?
The InChIKey is USXVGBNPSOPVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-21(2,3)25-20(24)23-18-7-5-4-6-17(18)14-19(23)16-10-8-15(9-11-16)12-13-22/h4-11,14H,12H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate?
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).