10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one

C15H12BrCl2F3N2O — CID 171774873

IUPAC10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
SMILESCC1C(=O)NCCc2c1c1c(Br)cc(Cl)c(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C15H12BrCl2F3N2O/c1-6-10-9(2-3-22-14(6)24)23(5-15(19,20)21)13-11(10)7(16)4-8(17)12(13)18/h4,6H,2-3,5H2,1H3,(H,22,24)
InChIKeyLLZZIRHYBXUETM-UHFFFAOYSA-N
MW444.08 g/mol
LogP5.05
Rot. Bonds1

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

10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one (PubChem CID 171774873) has the molecular formula C15H12BrCl2F3N2O and a molecular weight of 444.08 g/mol. Its IUPAC name is 10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
PubChem CID171774873
Molecular FormulaC15H12BrCl2F3N2O
Molecular Weight444.08 g/mol
Exact Mass441.95
IUPAC Name10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
SMILESCC1C(=O)NCCc2c1c1c(Br)cc(Cl)c(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C15H12BrCl2F3N2O/c1-6-10-9(2-3-22-14(6)24)23(5-15(19,20)21)13-11(10)7(16)4-8(17)12(13)18/h4,6H,2-3,5H2,1H3,(H,22,24)
InChIKeyLLZZIRHYBXUETM-UHFFFAOYSA-N
XLogP5.05
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.08
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-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
7,8-Dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171821171
2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
CID 169147827
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

Frequently Asked Questions

What is the IUPAC name of 10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
The IUPAC name of 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) is 10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one.
What is the SMILES notation for 10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
The canonical SMILES for 10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one is CC1C(=O)NCCc2c1c1c(Br)cc(Cl)c(Cl)c1n2CC(F)(F)F.
What is the InChIKey of 10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
The InChIKey is LLZZIRHYBXUETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2F3N2O/c1-6-10-9(2-3-22-14(6)24)23(5-15(19,20)21)13-11(10)7(16)4-8(17)12(13)18/h4,6H,2-3,5H2,1H3,(H,22,24).
What are the key properties of 10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one has a molecular weight of 444.08 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).