2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide

C15H16BrN3O — CID 972891

IUPAC2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)Cn1cc(C#N)c2cc(Br)ccc21
InChIInChI=1S/C15H16BrN3O/c1-15(2,3)18-14(20)9-19-8-10(7-17)12-6-11(16)4-5-13(12)19/h4-6,8H,9H2,1-3H3,(H,18,20)
InChIKeyBAOCIJFZZVYABX-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.19
Rot. Bonds2

About 2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide

2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide (PubChem CID 972891) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide
PubChem CID972891
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)Cn1cc(C#N)c2cc(Br)ccc21
InChIInChI=1S/C15H16BrN3O/c1-15(2,3)18-14(20)9-19-8-10(7-17)12-6-11(16)4-5-13(12)19/h4-6,8H,9H2,1-3H3,(H,18,20)
InChIKeyBAOCIJFZZVYABX-UHFFFAOYSA-N
XLogP3.19
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide?
The IUPAC name of 2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide (CID 972891) is 2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide.
What is the SMILES notation for 2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide?
The canonical SMILES for 2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide is CC(C)(C)NC(=O)Cn1cc(C#N)c2cc(Br)ccc21.
What is the InChIKey of 2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide?
The InChIKey is BAOCIJFZZVYABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-15(2,3)18-14(20)9-19-8-10(7-17)12-6-11(16)4-5-13(12)19/h4-6,8H,9H2,1-3H3,(H,18,20).
What are the key properties of 2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide?
2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide has a molecular weight of 334.22 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-cyanoindol-1-yl)-N-tert-butylacetamide is sourced from PubChem (CID 972891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).