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

C12H9BrClFN2O — CID 171775062

IUPAC10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESO=C1Cc2c([nH]c3c(F)c(Cl)cc(Br)c23)CCN1
InChIInChI=1S/C12H9BrClFN2O/c13-6-4-7(14)11(15)12-10(6)5-3-9(18)16-2-1-8(5)17-12/h4,17H,1-3H2,(H,16,18)
InChIKeyAIWZUXXVXCUVMK-UHFFFAOYSA-N
MW331.57 g/mol
LogP2.94
Rot. Bonds

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

10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171775062) has the molecular formula C12H9BrClFN2O and a molecular weight of 331.57 g/mol. Its IUPAC name is 10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171775062
Molecular FormulaC12H9BrClFN2O
Molecular Weight331.57 g/mol
Exact Mass329.96
IUPAC Name10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESO=C1Cc2c([nH]c3c(F)c(Cl)cc(Br)c23)CCN1
InChIInChI=1S/C12H9BrClFN2O/c13-6-4-7(14)11(15)12-10(6)5-3-9(18)16-2-1-8(5)17-12/h4,17H,1-3H2,(H,16,18)
InChIKeyAIWZUXXVXCUVMK-UHFFFAOYSA-N
XLogP2.94
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one with MolForge

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Related Compounds

9-bromo-7-chloro-6-fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 139387850
5-Bromo-7-chloro-8-fluoro-1,2,4,9-tetrahydro-3H-carbazol-3-one
CID 171774857
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-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
4-Bromo-6-chloro-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide
CID 176186012
10-bromo-7,8-dichloro-5-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774814
10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774842

Frequently Asked Questions

What is the IUPAC name of 10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171775062) is 10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for 10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is O=C1Cc2c([nH]c3c(F)c(Cl)cc(Br)c23)CCN1.
What is the InChIKey of 10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is AIWZUXXVXCUVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O/c13-6-4-7(14)11(15)12-10(6)5-3-9(18)16-2-1-8(5)17-12/h4,17H,1-3H2,(H,16,18).
What are the key properties of 10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 331.57 g/mol, XLogP of 2.94, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171775062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).