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

C14H13BrCl2N2O — CID 171774863

IUPAC10-bromo-7,8-dichloro-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCCC1C(=O)NCCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c21
InChIInChI=1S/C14H13BrCl2N2O/c1-2-6-10-9(3-4-18-14(6)20)19-13-11(10)7(15)5-8(16)12(13)17/h5-6,19H,2-4H2,1H3,(H,18,20)
InChIKeyYRZZGLASZTZELE-UHFFFAOYSA-N
MW376.08 g/mol
LogP4.40
Rot. Bonds1

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

10-bromo-7,8-dichloro-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774863) has the molecular formula C14H13BrCl2N2O and a molecular weight of 376.08 g/mol. Its IUPAC name is 10-bromo-7,8-dichloro-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name10-bromo-7,8-dichloro-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774863
Molecular FormulaC14H13BrCl2N2O
Molecular Weight376.08 g/mol
Exact Mass373.96
IUPAC Name10-bromo-7,8-dichloro-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCCC1C(=O)NCCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c21
InChIInChI=1S/C14H13BrCl2N2O/c1-2-6-10-9(3-4-18-14(6)20)19-13-11(10)7(15)5-8(16)12(13)17/h5-6,19H,2-4H2,1H3,(H,18,20)
InChIKeyYRZZGLASZTZELE-UHFFFAOYSA-N
XLogP4.40
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.08
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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
7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774862
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
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

Frequently Asked Questions

What is the IUPAC name of 10-bromo-7,8-dichloro-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 10-bromo-7,8-dichloro-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171774863) is 10-bromo-7,8-dichloro-1-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-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 10-bromo-7,8-dichloro-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is CCC1C(=O)NCCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c21.
What is the InChIKey of 10-bromo-7,8-dichloro-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is YRZZGLASZTZELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2N2O/c1-2-6-10-9(3-4-18-14(6)20)19-13-11(10)7(15)5-8(16)12(13)17/h5-6,19H,2-4H2,1H3,(H,18,20).
What are the key properties of 10-bromo-7,8-dichloro-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
10-bromo-7,8-dichloro-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 376.08 g/mol, XLogP of 4.40, 1 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-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).