9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine

C17H13BrN2S — CID 5331116

IUPAC9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine
SMILESCSC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C17H13BrN2S/c1-21-16-9-13-12-8-10(18)6-7-15(12)20-17(13)11-4-2-3-5-14(11)19-16/h2-8,20H,9H2,1H3
InChIKeyZKQWCEXMWMUQBA-UHFFFAOYSA-N
MW357.28 g/mol
LogP5.55
Rot. Bonds

About 9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine

9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine (PubChem CID 5331116) has the molecular formula C17H13BrN2S and a molecular weight of 357.28 g/mol. Its IUPAC name is 9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine.

Molecular Properties

Compound Name9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine
PubChem CID5331116
Molecular FormulaC17H13BrN2S
Molecular Weight357.28 g/mol
Exact Mass356.00
IUPAC Name9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine
SMILESCSC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C17H13BrN2S/c1-21-16-9-13-12-8-10(18)6-7-15(12)20-17(13)11-4-2-3-5-14(11)19-16/h2-8,20H,9H2,1H3
InChIKeyZKQWCEXMWMUQBA-UHFFFAOYSA-N
XLogP5.55
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.28
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine?
The IUPAC name of 9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine (CID 5331116) is 9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine.
What is the SMILES notation for 9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine?
The canonical SMILES for 9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine is CSC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1.
What is the InChIKey of 9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine?
The InChIKey is ZKQWCEXMWMUQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2S/c1-21-16-9-13-12-8-10(18)6-7-15(12)20-17(13)11-4-2-3-5-14(11)19-16/h2-8,20H,9H2,1H3.
What are the key properties of 9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine?
9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine has a molecular weight of 357.28 g/mol, XLogP of 5.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-methylsulfanyl-7,12-dihydroindolo[3,2-d][1]benzazepine is sourced from PubChem (CID 5331116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).