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

C15H15BrCl2N2O — CID 171774913

IUPAC10-bromo-7,8-dichloro-5-propyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCCCC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C15H15BrCl2N2O/c1-2-3-7-6-19-11(21)4-8-12-9(16)5-10(17)13(18)15(12)20-14(7)8/h5,7,20H,2-4,6H2,1H3,(H,19,21)
InChIKeyLSLRMTSQCZFUIB-UHFFFAOYSA-N
MW390.11 g/mol
LogP4.79
Rot. Bonds2

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

10-bromo-7,8-dichloro-5-propyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774913) has the molecular formula C15H15BrCl2N2O and a molecular weight of 390.11 g/mol. Its IUPAC name is 10-bromo-7,8-dichloro-5-propyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name10-bromo-7,8-dichloro-5-propyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774913
Molecular FormulaC15H15BrCl2N2O
Molecular Weight390.11 g/mol
Exact Mass387.97
IUPAC Name10-bromo-7,8-dichloro-5-propyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCCCC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C15H15BrCl2N2O/c1-2-3-7-6-19-11(21)4-8-12-9(16)5-10(17)13(18)15(12)20-14(7)8/h5,7,20H,2-4,6H2,1H3,(H,19,21)
InChIKeyLSLRMTSQCZFUIB-UHFFFAOYSA-N
XLogP4.79
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.11
LogP ≤ 54.79
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-5-propyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 10-bromo-7,8-dichloro-5-propyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171774913) is 10-bromo-7,8-dichloro-5-propyl-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-propyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 10-bromo-7,8-dichloro-5-propyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is CCCC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21.
What is the InChIKey of 10-bromo-7,8-dichloro-5-propyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is LSLRMTSQCZFUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrCl2N2O/c1-2-3-7-6-19-11(21)4-8-12-9(16)5-10(17)13(18)15(12)20-14(7)8/h5,7,20H,2-4,6H2,1H3,(H,19,21).
What are the key properties of 10-bromo-7,8-dichloro-5-propyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
10-bromo-7,8-dichloro-5-propyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 390.11 g/mol, XLogP of 4.79, 2 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-5-propyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).