10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one

C14H13BrCl2N2O — CID 171774872

IUPAC10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one
SMILESCC1(C)CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C14H13BrCl2N2O/c1-14(2)5-18-9(20)3-6-10-7(15)4-8(16)11(17)12(10)19-13(6)14/h4,19H,3,5H2,1-2H3,(H,18,20)
InChIKeyGIFFGQNDGAVDEG-UHFFFAOYSA-N
MW376.08 g/mol
LogP4.19
Rot. Bonds

About 10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one

10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one (PubChem CID 171774872) has the molecular formula C14H13BrCl2N2O and a molecular weight of 376.08 g/mol. Its IUPAC name is 10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one
PubChem CID171774872
Molecular FormulaC14H13BrCl2N2O
Molecular Weight376.08 g/mol
Exact Mass373.96
IUPAC Name10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one
SMILESCC1(C)CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C14H13BrCl2N2O/c1-14(2)5-18-9(20)3-6-10-7(15)4-8(16)11(17)12(10)19-13(6)14/h4,19H,3,5H2,1-2H3,(H,18,20)
InChIKeyGIFFGQNDGAVDEG-UHFFFAOYSA-N
XLogP4.19
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.08
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one with MolForge

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Related Compounds

5-Bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one
CID 171774860
10-Bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774873
10-Bromo-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774906
10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774928
10-Bromo-7,8-dichloro-6-(2,2-difluoroethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171775026
10-bromo-7,8-dichloro-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775034
10-Bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydroazepino[4,5-B]indol-2(1H)-one
CID 171775062
(10-Bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite
CID 171821163
(1R)-10-bromo-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 176067041
10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774811
10-bromo-7,8-dichloro-5-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774814
Ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate
CID 171774829

Frequently Asked Questions

What is the IUPAC name of 10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one?
The IUPAC name of 10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one (CID 171774872) is 10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one.
What is the SMILES notation for 10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one?
The canonical SMILES for 10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one is CC1(C)CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21.
What is the InChIKey of 10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one?
The InChIKey is GIFFGQNDGAVDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2N2O/c1-14(2)5-18-9(20)3-6-10-7(15)4-8(16)11(17)12(10)19-13(6)14/h4,19H,3,5H2,1-2H3,(H,18,20).
What are the key properties of 10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one?
10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one has a molecular weight of 376.08 g/mol, XLogP of 4.19, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).