1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine

C21H18BrFN2 — CID 167650269

IUPAC1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine
SMILES[H]/N=C(/Cc1ccc(F)cc1)N1CC(C)c2c1ccc1c(Br)cccc21
InChIInChI=1S/C21H18BrFN2/c1-13-12-25(20(24)11-14-5-7-15(23)8-6-14)19-10-9-16-17(21(13)19)3-2-4-18(16)22/h2-10,13,24H,11-12H2,1H3/b24-20-
InChIKeyQLYYETHKFHQDKJ-GFMRDNFCSA-N
MW397.29 g/mol
LogP5.88
Rot. Bonds2

About 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine

1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine (PubChem CID 167650269) has the molecular formula C21H18BrFN2 and a molecular weight of 397.29 g/mol. Its IUPAC name is 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine.

Molecular Properties

Compound Name1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine
PubChem CID167650269
Molecular FormulaC21H18BrFN2
Molecular Weight397.29 g/mol
Exact Mass396.06
IUPAC Name1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine
SMILES[H]/N=C(/Cc1ccc(F)cc1)N1CC(C)c2c1ccc1c(Br)cccc21
InChIInChI=1S/C21H18BrFN2/c1-13-12-25(20(24)11-14-5-7-15(23)8-6-14)19-10-9-16-17(21(13)19)3-2-4-18(16)22/h2-10,13,24H,11-12H2,1H3/b24-20-
InChIKeyQLYYETHKFHQDKJ-GFMRDNFCSA-N
XLogP5.88
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.29
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine
CID 167696149
6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole
CID 163282318
6-bromo-1-methyl-3-propan-2-yl-1,2-dihydrobenzo[e]indole
CID 163282285
6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408366
1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride
CID 155408480
1-methyl-6-methylsulfanyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid
CID 175720253
6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole
CID 163282260
6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid
CID 167661492
1-methyl-6-methylsulfinyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid
CID 167617967
2-(4-fluorophenyl)-N,N-dimethylethanimidamide
CID 63182016
5-methoxy-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride
CID 164929792
N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride
CID 155408513

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine?
The IUPAC name of 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine (CID 167650269) is 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine.
What is the SMILES notation for 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine?
The canonical SMILES for 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine is [H]/N=C(/Cc1ccc(F)cc1)N1CC(C)c2c1ccc1c(Br)cccc21.
What is the InChIKey of 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine?
The InChIKey is QLYYETHKFHQDKJ-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H18BrFN2/c1-13-12-25(20(24)11-14-5-7-15(23)8-6-14)19-10-9-16-17(21(13)19)3-2-4-18(16)22/h2-10,13,24H,11-12H2,1H3/b24-20-.
What are the key properties of 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine?
1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine has a molecular weight of 397.29 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-(4-fluorophenyl)ethanimine is sourced from PubChem (CID 167650269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).