propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate

C20H25N3O3 — CID 46950244

IUPACpropan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate
SMILESCC(C)OC(=O)CN1N=C(C(C)(C)C)Cn2c(cc3ccccc32)C1=O
InChIInChI=1S/C20H25N3O3/c1-13(2)26-18(24)12-23-19(25)16-10-14-8-6-7-9-15(14)22(16)11-17(21-23)20(3,4)5/h6-10,13H,11-12H2,1-5H3
InChIKeyJFQCVSKRTHGDKQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.45
Rot. Bonds3

About propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate

propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate (PubChem CID 46950244) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate
PubChem CID46950244
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namepropan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate
SMILESCC(C)OC(=O)CN1N=C(C(C)(C)C)Cn2c(cc3ccccc32)C1=O
InChIInChI=1S/C20H25N3O3/c1-13(2)26-18(24)12-23-19(25)16-10-14-8-6-7-9-15(14)22(16)11-17(21-23)20(3,4)5/h6-10,13H,11-12H2,1-5H3
InChIKeyJFQCVSKRTHGDKQ-UHFFFAOYSA-N
XLogP3.45
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate 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 propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate?
The IUPAC name of propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate (CID 46950244) is propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate?
The canonical SMILES for propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate is CC(C)OC(=O)CN1N=C(C(C)(C)C)Cn2c(cc3ccccc32)C1=O.
What is the InChIKey of propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate?
The InChIKey is JFQCVSKRTHGDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13(2)26-18(24)12-23-19(25)16-10-14-8-6-7-9-15(14)22(16)11-17(21-23)20(3,4)5/h6-10,13H,11-12H2,1-5H3.
What are the key properties of propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate?
propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate has a molecular weight of 355.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)acetate is sourced from PubChem (CID 46950244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).