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

C22H22N2O2 — CID 25190805

IUPACtert-butyl 2-[4-(2-cyanoethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCC#N)cc2)cc2ccccc21
InChIInChI=1S/C22H22N2O2/c1-22(2,3)26-21(25)24-19-9-5-4-8-18(19)15-20(24)17-12-10-16(11-13-17)7-6-14-23/h4-5,8-13,15H,6-7H2,1-3H3
InChIKeyDJJZHQMUPSIXOU-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.55
Rot. Bonds3

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

tert-butyl 2-[4-(2-cyanoethyl)phenyl]indole-1-carboxylate (PubChem CID 25190805) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-cyanoethyl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-cyanoethyl)phenyl]indole-1-carboxylate
PubChem CID25190805
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Nametert-butyl 2-[4-(2-cyanoethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCC#N)cc2)cc2ccccc21
InChIInChI=1S/C22H22N2O2/c1-22(2,3)26-21(25)24-19-9-5-4-8-18(19)15-20(24)17-12-10-16(11-13-17)7-6-14-23/h4-5,8-13,15H,6-7H2,1-3H3
InChIKeyDJJZHQMUPSIXOU-UHFFFAOYSA-N
XLogP5.55
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.55
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-(2-cyanoethyl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(2-cyanoethyl)phenyl]indole-1-carboxylate (CID 25190805) is tert-butyl 2-[4-(2-cyanoethyl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(2-cyanoethyl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(2-cyanoethyl)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(CCC#N)cc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-(2-cyanoethyl)phenyl]indole-1-carboxylate?
The InChIKey is DJJZHQMUPSIXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-22(2,3)26-21(25)24-19-9-5-4-8-18(19)15-20(24)17-12-10-16(11-13-17)7-6-14-23/h4-5,8-13,15H,6-7H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(2-cyanoethyl)phenyl]indole-1-carboxylate?
tert-butyl 2-[4-(2-cyanoethyl)phenyl]indole-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-cyanoethyl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).