ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate

C17H17BrCl2N2O3 — CID 171774829

IUPACethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate
SMILESCCOC(=O)CC1CNC(=O)Cc2c1n(C)c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C17H17BrCl2N2O3/c1-3-25-13(24)4-8-7-21-12(23)5-9-14-10(18)6-11(19)15(20)17(14)22(2)16(8)9/h6,8H,3-5,7H2,1-2H3,(H,21,23)
InChIKeyAGGDFODPQLCFDL-UHFFFAOYSA-N
MW448.14 g/mol
LogP3.96
Rot. Bonds3

About ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate

ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate (PubChem CID 171774829) has the molecular formula C17H17BrCl2N2O3 and a molecular weight of 448.14 g/mol. Its IUPAC name is ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate
PubChem CID171774829
Molecular FormulaC17H17BrCl2N2O3
Molecular Weight448.14 g/mol
Exact Mass445.98
IUPAC Nameethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate
SMILESCCOC(=O)CC1CNC(=O)Cc2c1n(C)c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C17H17BrCl2N2O3/c1-3-25-13(24)4-8-7-21-12(23)5-9-14-10(18)6-11(19)15(20)17(14)22(2)16(8)9/h6,8H,3-5,7H2,1-2H3,(H,21,23)
InChIKeyAGGDFODPQLCFDL-UHFFFAOYSA-N
XLogP3.96
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.14
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(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
2-(10-Bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid
CID 171774839
10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774842
1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione
CID 171774849
10-Bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate?
The IUPAC name of 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) is ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate?
The canonical SMILES for ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate is CCOC(=O)CC1CNC(=O)Cc2c1n(C)c1c(Cl)c(Cl)cc(Br)c21.
What is the InChIKey of ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate?
The InChIKey is AGGDFODPQLCFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2N2O3/c1-3-25-13(24)4-8-7-21-12(23)5-9-14-10(18)6-11(19)15(20)17(14)22(2)16(8)9/h6,8H,3-5,7H2,1-2H3,(H,21,23).
What are the key properties of ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate?
ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate has a molecular weight of 448.14 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate is sourced from PubChem (CID 171774829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).