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

C19H15BrN2O3 — CID 5331106

IUPACmethyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate
SMILESCOC(=O)Cn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2
InChIInChI=1S/C19H15BrN2O3/c1-25-18(24)10-22-16-7-6-11(20)8-13(16)14-9-17(23)21-15-5-3-2-4-12(15)19(14)22/h2-8H,9-10H2,1H3,(H,21,23)
InChIKeyFTHAZLWBEMCLBS-UHFFFAOYSA-N
MW399.24 g/mol
LogP3.74
Rot. Bonds2

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

methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate (PubChem CID 5331106) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate
PubChem CID5331106
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Namemethyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate
SMILESCOC(=O)Cn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2
InChIInChI=1S/C19H15BrN2O3/c1-25-18(24)10-22-16-7-6-11(20)8-13(16)14-9-17(23)21-15-5-3-2-4-12(15)19(14)22/h2-8H,9-10H2,1H3,(H,21,23)
InChIKeyFTHAZLWBEMCLBS-UHFFFAOYSA-N
XLogP3.74
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate?
The IUPAC name of methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate (CID 5331106) is methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate.
What is the SMILES notation for methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate?
The canonical SMILES for methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate is COC(=O)Cn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2.
What is the InChIKey of methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate?
The InChIKey is FTHAZLWBEMCLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-25-18(24)10-22-16-7-6-11(20)8-13(16)14-9-17(23)21-15-5-3-2-4-12(15)19(14)22/h2-8H,9-10H2,1H3,(H,21,23).
What are the key properties of methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate?
methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate has a molecular weight of 399.24 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate is sourced from PubChem (CID 5331106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).