methyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate

C19H15BrN2O3 — CID 5331113

IUPACmethyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate
SMILESCOC(=O)CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21
InChIInChI=1S/C19H15BrN2O3/c1-25-18(24)10-22-16-5-3-2-4-12(16)19-14(9-17(22)23)13-8-11(20)6-7-15(13)21-19/h2-8,21H,9-10H2,1H3
InChIKeyGAHXUMGTOQYQMW-UHFFFAOYSA-N
MW399.24 g/mol
LogP3.66
Rot. Bonds2

About methyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate

methyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate (PubChem CID 5331113) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is methyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate
PubChem CID5331113
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Namemethyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate
SMILESCOC(=O)CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21
InChIInChI=1S/C19H15BrN2O3/c1-25-18(24)10-22-16-5-3-2-4-12(16)19-14(9-17(22)23)13-8-11(20)6-7-15(13)21-19/h2-8,21H,9-10H2,1H3
InChIKeyGAHXUMGTOQYQMW-UHFFFAOYSA-N
XLogP3.66
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate?
The IUPAC name of methyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate (CID 5331113) is methyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate.
What is the SMILES notation for methyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate?
The canonical SMILES for methyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate is COC(=O)CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21.
What is the InChIKey of methyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate?
The InChIKey is GAHXUMGTOQYQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-25-18(24)10-22-16-5-3-2-4-12(16)19-14(9-17(22)23)13-8-11(20)6-7-15(13)21-19/h2-8,21H,9-10H2,1H3.
What are the key properties of methyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate?
methyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate has a molecular weight of 399.24 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)acetate is sourced from PubChem (CID 5331113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).