2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide

C21H21BrN4O2 — CID 15953796

IUPAC2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCNC(=O)CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21
InChIInChI=1S/C21H21BrN4O2/c1-23-8-9-24-19(27)12-26-18-5-3-2-4-14(18)21-16(11-20(26)28)15-10-13(22)6-7-17(15)25-21/h2-7,10,23,25H,8-9,11-12H2,1H3,(H,24,27)
InChIKeyLCOBMQXUMDFUMW-UHFFFAOYSA-N
MW441.33 g/mol
LogP2.82
Rot. Bonds5

About 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide

2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide (PubChem CID 15953796) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide
PubChem CID15953796
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCNC(=O)CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21
InChIInChI=1S/C21H21BrN4O2/c1-23-8-9-24-19(27)12-26-18-5-3-2-4-14(18)21-16(11-20(26)28)15-10-13(22)6-7-17(15)25-21/h2-7,10,23,25H,8-9,11-12H2,1H3,(H,24,27)
InChIKeyLCOBMQXUMDFUMW-UHFFFAOYSA-N
XLogP2.82
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide?
The IUPAC name of 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide (CID 15953796) is 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide.
What is the SMILES notation for 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide?
The canonical SMILES for 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide is CNCCNC(=O)CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21.
What is the InChIKey of 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide?
The InChIKey is LCOBMQXUMDFUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-23-8-9-24-19(27)12-26-18-5-3-2-4-14(18)21-16(11-20(26)28)15-10-13(22)6-7-17(15)25-21/h2-7,10,23,25H,8-9,11-12H2,1H3,(H,24,27).
What are the key properties of 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide?
2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide has a molecular weight of 441.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide is sourced from PubChem (CID 15953796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).