tert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate

C17H19BrN2O2 — CID 58221778

IUPACtert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(/C=C/C#N)c2ccc(Br)cc21
InChIInChI=1S/C17H19BrN2O2/c1-16(2,3)22-15(21)20-11-17(4,8-5-9-19)13-7-6-12(18)10-14(13)20/h5-8,10H,11H2,1-4H3/b8-5+
InChIKeyHHROIQVJPHWSJJ-VMPITWQZSA-N
MW363.26 g/mol
LogP4.54
Rot. Bonds1

About tert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate

tert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate (PubChem CID 58221778) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is tert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate
PubChem CID58221778
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Nametert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(/C=C/C#N)c2ccc(Br)cc21
InChIInChI=1S/C17H19BrN2O2/c1-16(2,3)22-15(21)20-11-17(4,8-5-9-19)13-7-6-12(18)10-14(13)20/h5-8,10H,11H2,1-4H3/b8-5+
InChIKeyHHROIQVJPHWSJJ-VMPITWQZSA-N
XLogP4.54
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate (CID 58221778) is tert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(/C=C/C#N)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate?
The InChIKey is HHROIQVJPHWSJJ-VMPITWQZSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-16(2,3)22-15(21)20-11-17(4,8-5-9-19)13-7-6-12(18)10-14(13)20/h5-8,10H,11H2,1-4H3/b8-5+.
What are the key properties of tert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate?
tert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate has a molecular weight of 363.26 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate is sourced from PubChem (CID 58221778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).