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

C24H23BrCl2N2O — CID 17295064

IUPACN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
SMILESCl.Clc1ccc(COc2ccc(Br)cc2CNCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H22BrClN2O.ClH/c25-20-7-10-24(29-16-17-5-8-21(26)9-6-17)19(13-20)14-27-12-11-18-15-28-23-4-2-1-3-22(18)23;/h1-10,13,15,27-28H,11-12,14,16H2;1H
InChIKeyYDJHSJLGZREURH-UHFFFAOYSA-N
MW506.27 g/mol
LogP6.92
Rot. Bonds8

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

N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (PubChem CID 17295064) has the molecular formula C24H23BrCl2N2O and a molecular weight of 506.27 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
PubChem CID17295064
Molecular FormulaC24H23BrCl2N2O
Molecular Weight506.27 g/mol
Exact Mass504.04
IUPAC NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
SMILESCl.Clc1ccc(COc2ccc(Br)cc2CNCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H22BrClN2O.ClH/c25-20-7-10-24(29-16-17-5-8-21(26)9-6-17)19(13-20)14-27-12-11-18-15-28-23-4-2-1-3-22(18)23;/h1-10,13,15,27-28H,11-12,14,16H2;1H
InChIKeyYDJHSJLGZREURH-UHFFFAOYSA-N
XLogP6.92
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.27
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 17055251
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295450
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 66536052
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866
2-(1H-indol-3-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17294634
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716319
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 66530752
2-(1H-indol-3-yl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295021
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215024
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295190
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (CID 17295064) is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is Cl.Clc1ccc(COc2ccc(Br)cc2CNCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The InChIKey is YDJHSJLGZREURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN2O.ClH/c25-20-7-10-24(29-16-17-5-8-21(26)9-6-17)19(13-20)14-27-12-11-18-15-28-23-4-2-1-3-22(18)23;/h1-10,13,15,27-28H,11-12,14,16H2;1H.
What are the key properties of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride has a molecular weight of 506.27 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is sourced from PubChem (CID 17295064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).