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

C16H15BrCl2N2O2 — CID 171774856

IUPAC10-bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
SMILESCC(=O)CC1CNC(=O)Cc2c1n(C)c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C16H15BrCl2N2O2/c1-7(22)3-8-6-20-12(23)4-9-13-10(17)5-11(18)14(19)16(13)21(2)15(8)9/h5,8H,3-4,6H2,1-2H3,(H,20,23)
InChIKeyUHGJZIBESSMBTO-UHFFFAOYSA-N
MW418.12 g/mol
LogP3.98
Rot. Bonds2

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

10-bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one (PubChem CID 171774856) has the molecular formula C16H15BrCl2N2O2 and a molecular weight of 418.12 g/mol. Its IUPAC name is 10-bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name10-bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
PubChem CID171774856
Molecular FormulaC16H15BrCl2N2O2
Molecular Weight418.12 g/mol
Exact Mass415.97
IUPAC Name10-bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
SMILESCC(=O)CC1CNC(=O)Cc2c1n(C)c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C16H15BrCl2N2O2/c1-7(22)3-8-6-20-12(23)4-9-13-10(17)5-11(18)14(19)16(13)21(2)15(8)9/h5,8H,3-4,6H2,1-2H3,(H,20,23)
InChIKeyUHGJZIBESSMBTO-UHFFFAOYSA-N
XLogP3.98
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.12
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
The IUPAC name of 10-bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one (CID 171774856) is 10-bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one.
What is the SMILES notation for 10-bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
The canonical SMILES for 10-bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one is CC(=O)CC1CNC(=O)Cc2c1n(C)c1c(Cl)c(Cl)cc(Br)c21.
What is the InChIKey of 10-bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
The InChIKey is UHGJZIBESSMBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2N2O2/c1-7(22)3-8-6-20-12(23)4-9-13-10(17)5-11(18)14(19)16(13)21(2)15(8)9/h5,8H,3-4,6H2,1-2H3,(H,20,23).
What are the key properties of 10-bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
10-bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one has a molecular weight of 418.12 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).