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

C21H19BrN2 — CID 167696149

IUPAC1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine
SMILES[H]/N=C(/Cc1ccccc1)N1CC(C)c2c1ccc1c(Br)cccc21
InChIInChI=1S/C21H19BrN2/c1-14-13-24(20(23)12-15-6-3-2-4-7-15)19-11-10-16-17(21(14)19)8-5-9-18(16)22/h2-11,14,23H,12-13H2,1H3/b23-20-
InChIKeyXRLNONLHXXOFLN-ATJXCDBQSA-N
MW379.30 g/mol
LogP5.75
Rot. Bonds2

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

1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine (PubChem CID 167696149) has the molecular formula C21H19BrN2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine.

Molecular Properties

Compound Name1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine
PubChem CID167696149
Molecular FormulaC21H19BrN2
Molecular Weight379.30 g/mol
Exact Mass378.07
IUPAC Name1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine
SMILES[H]/N=C(/Cc1ccccc1)N1CC(C)c2c1ccc1c(Br)cccc21
InChIInChI=1S/C21H19BrN2/c1-14-13-24(20(23)12-15-6-3-2-4-7-15)19-11-10-16-17(21(14)19)8-5-9-18(16)22/h2-11,14,23H,12-13H2,1H3/b23-20-
InChIKeyXRLNONLHXXOFLN-ATJXCDBQSA-N
XLogP5.75
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.30
LogP ≤ 55.75
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-(4-fluorophenyl)ethanimine
CID 167650269
1-methyl-6-propyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride
CID 164929788
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
6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole
CID 163282318
1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride
CID 155408480
6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole
CID 163282260
1-methyl-6-methylsulfanyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid
CID 175720253
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
5-methoxy-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride
CID 164929792
2-phenyl-1-pyrrolidin-1-ylethanimine
CID 54561938

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine?
The IUPAC name of 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine (CID 167696149) is 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine.
What is the SMILES notation for 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine?
The canonical SMILES for 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine is [H]/N=C(/Cc1ccccc1)N1CC(C)c2c1ccc1c(Br)cccc21.
What is the InChIKey of 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine?
The InChIKey is XRLNONLHXXOFLN-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H19BrN2/c1-14-13-24(20(23)12-15-6-3-2-4-7-15)19-11-10-16-17(21(14)19)8-5-9-18(16)22/h2-11,14,23H,12-13H2,1H3/b23-20-.
What are the key properties of 1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine?
1-(6-bromo-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-2-phenylethanimine has a molecular weight of 379.30 g/mol, XLogP of 5.75, 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-phenylethanimine is sourced from PubChem (CID 167696149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).