2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride

C18H19BrCl2N2 — CID 122187871

IUPAC2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride
SMILESCc1[nH]c2ccc(Br)cc2c1CCNCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C18H18BrClN2.ClH/c1-12-16(17-10-14(19)4-7-18(17)22-12)8-9-21-11-13-2-5-15(20)6-3-13;/h2-7,10,21-22H,8-9,11H2,1H3;1H
InChIKeyJMILSZIEWYBTHV-UHFFFAOYSA-N
MW414.17 g/mol
LogP5.65
Rot. Bonds5

About 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride

2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride (PubChem CID 122187871) has the molecular formula C18H19BrCl2N2 and a molecular weight of 414.17 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride
PubChem CID122187871
Molecular FormulaC18H19BrCl2N2
Molecular Weight414.17 g/mol
Exact Mass412.01
IUPAC Name2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride
SMILESCc1[nH]c2ccc(Br)cc2c1CCNCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C18H18BrClN2.ClH/c1-12-16(17-10-14(19)4-7-18(17)22-12)8-9-21-11-13-2-5-15(20)6-3-13;/h2-7,10,21-22H,8-9,11H2,1H3;1H
InChIKeyJMILSZIEWYBTHV-UHFFFAOYSA-N
XLogP5.65
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.17
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride (CID 122187871) is 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride is Cc1[nH]c2ccc(Br)cc2c1CCNCc1ccc(Cl)cc1.Cl.
What is the InChIKey of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride?
The InChIKey is JMILSZIEWYBTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2.ClH/c1-12-16(17-10-14(19)4-7-18(17)22-12)8-9-21-11-13-2-5-15(20)6-3-13;/h2-7,10,21-22H,8-9,11H2,1H3;1H.
What are the key properties of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride?
2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride has a molecular weight of 414.17 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 122187871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).