tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate

C22H28N2O2 — CID 102257186

IUPACtert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate
SMILESCCC/C(C#N)=C(\CCC)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C22H28N2O2/c1-6-10-16(14-23)17(11-7-2)19-15-24(21(25)26-22(3,4)5)20-13-9-8-12-18(19)20/h8-9,12-13,15H,6-7,10-11H2,1-5H3/b17-16-
InChIKeyTVBJMLOGMZQWFA-MSUUIHNZSA-N
MW352.48 g/mol
LogP6.30
Rot. Bonds5

About tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate

tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate (PubChem CID 102257186) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate
PubChem CID102257186
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Nametert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate
SMILESCCC/C(C#N)=C(\CCC)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C22H28N2O2/c1-6-10-16(14-23)17(11-7-2)19-15-24(21(25)26-22(3,4)5)20-13-9-8-12-18(19)20/h8-9,12-13,15H,6-7,10-11H2,1-5H3/b17-16-
InChIKeyTVBJMLOGMZQWFA-MSUUIHNZSA-N
XLogP6.30
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate (CID 102257186) is tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate is CCC/C(C#N)=C(\CCC)c1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate?
The InChIKey is TVBJMLOGMZQWFA-MSUUIHNZSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-6-10-16(14-23)17(11-7-2)19-15-24(21(25)26-22(3,4)5)20-13-9-8-12-18(19)20/h8-9,12-13,15H,6-7,10-11H2,1-5H3/b17-16-.
What are the key properties of tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate?
tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate is sourced from PubChem (CID 102257186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).