10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

C16H18BrCl2N3O — CID 171774842

IUPAC10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCN(C)CCC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C16H18BrCl2N3O/c1-22(2)4-3-8-7-20-12(23)5-9-13-10(17)6-11(18)14(19)16(13)21-15(8)9/h6,8,21H,3-5,7H2,1-2H3,(H,20,23)
InChIKeyAZDDNVXCVWYZHI-UHFFFAOYSA-N
MW419.15 g/mol
LogP3.94
Rot. Bonds3

About 10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774842) has the molecular formula C16H18BrCl2N3O and a molecular weight of 419.15 g/mol. Its IUPAC name is 10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774842
Molecular FormulaC16H18BrCl2N3O
Molecular Weight419.15 g/mol
Exact Mass417.00
IUPAC Name10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCN(C)CCC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C16H18BrCl2N3O/c1-22(2)4-3-8-7-20-12(23)5-9-13-10(17)6-11(18)14(19)16(13)21-15(8)9/h6,8,21H,3-5,7H2,1-2H3,(H,20,23)
InChIKeyAZDDNVXCVWYZHI-UHFFFAOYSA-N
XLogP3.94
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.15
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774825
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

Frequently Asked Questions

What is the IUPAC name of 10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171774842) is 10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for 10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is CN(C)CCC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21.
What is the InChIKey of 10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is AZDDNVXCVWYZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrCl2N3O/c1-22(2)4-3-8-7-20-12(23)5-9-13-10(17)6-11(18)14(19)16(13)21-15(8)9/h6,8,21H,3-5,7H2,1-2H3,(H,20,23).
What are the key properties of 10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 419.15 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).