2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide

C20H26N4O3 — CID 126468525

IUPAC2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1N=C(C(C)(C)C)Cn2c(cc3ccccc32)C1=O
InChIInChI=1S/C20H26N4O3/c1-20(2,3)17-12-23-15-8-6-5-7-14(15)11-16(23)19(26)24(22-17)13-18(25)21-9-10-27-4/h5-8,11H,9-10,12-13H2,1-4H3,(H,21,25)
InChIKeyHZKAVPJPPCWVDA-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.26
Rot. Bonds5

About 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide

2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 126468525) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide
PubChem CID126468525
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1N=C(C(C)(C)C)Cn2c(cc3ccccc32)C1=O
InChIInChI=1S/C20H26N4O3/c1-20(2,3)17-12-23-15-8-6-5-7-14(15)11-16(23)19(26)24(22-17)13-18(25)21-9-10-27-4/h5-8,11H,9-10,12-13H2,1-4H3,(H,21,25)
InChIKeyHZKAVPJPPCWVDA-UHFFFAOYSA-N
XLogP2.26
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide (CID 126468525) is 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1N=C(C(C)(C)C)Cn2c(cc3ccccc32)C1=O.
What is the InChIKey of 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is HZKAVPJPPCWVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-20(2,3)17-12-23-15-8-6-5-7-14(15)11-16(23)19(26)24(22-17)13-18(25)21-9-10-27-4/h5-8,11H,9-10,12-13H2,1-4H3,(H,21,25).
What are the key properties of 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide?
2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 370.45 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1-oxo-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 126468525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).