9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one

C19H13BrN2O3 — CID 87925820

IUPAC9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one
SMILESCON1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2c(C=C=O)cccc21
InChIInChI=1S/C19H13BrN2O3/c1-25-22-16-4-2-3-11(7-8-23)18(16)19-14(10-17(22)24)13-9-12(20)5-6-15(13)21-19/h2-7,9,21H,10H2,1H3
InChIKeyRHPNXYFWYPATNI-UHFFFAOYSA-N
MW397.23 g/mol
LogP3.89
Rot. Bonds2

About 9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one

9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one (PubChem CID 87925820) has the molecular formula C19H13BrN2O3 and a molecular weight of 397.23 g/mol. Its IUPAC name is 9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one
PubChem CID87925820
Molecular FormulaC19H13BrN2O3
Molecular Weight397.23 g/mol
Exact Mass396.01
IUPAC Name9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one
SMILESCON1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2c(C=C=O)cccc21
InChIInChI=1S/C19H13BrN2O3/c1-25-22-16-4-2-3-11(7-8-23)18(16)19-14(10-17(22)24)13-9-12(20)5-6-15(13)21-19/h2-7,9,21H,10H2,1H3
InChIKeyRHPNXYFWYPATNI-UHFFFAOYSA-N
XLogP3.89
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one?
The IUPAC name of 9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one (CID 87925820) is 9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one.
What is the SMILES notation for 9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one?
The canonical SMILES for 9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one is CON1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2c(C=C=O)cccc21.
What is the InChIKey of 9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one?
The InChIKey is RHPNXYFWYPATNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O3/c1-25-22-16-4-2-3-11(7-8-23)18(16)19-14(10-17(22)24)13-9-12(20)5-6-15(13)21-19/h2-7,9,21H,10H2,1H3.
What are the key properties of 9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one?
9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one has a molecular weight of 397.23 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-methoxy-1-(2-oxoethenyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one is sourced from PubChem (CID 87925820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).