N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine

C26H25BrCl2N2O2 — CID 4720642

IUPACN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H25BrCl2N2O2/c1-2-32-25-12-17(14-30-10-9-18-15-31-24-6-4-3-5-21(18)24)11-22(27)26(25)33-16-19-7-8-20(28)13-23(19)29/h3-8,11-13,15,30-31H,2,9-10,14,16H2,1H3
InChIKeyDEVGBEHIKUZUCR-UHFFFAOYSA-N
MW548.31 g/mol
LogP7.55
Rot. Bonds10

About N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 4720642) has the molecular formula C26H25BrCl2N2O2 and a molecular weight of 548.31 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
PubChem CID4720642
Molecular FormulaC26H25BrCl2N2O2
Molecular Weight548.31 g/mol
Exact Mass546.05
IUPAC NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H25BrCl2N2O2/c1-2-32-25-12-17(14-30-10-9-18-15-31-24-6-4-3-5-21(18)24)11-22(27)26(25)33-16-19-7-8-20(28)13-23(19)29/h3-8,11-13,15,30-31H,2,9-10,14,16H2,1H3
InChIKeyDEVGBEHIKUZUCR-UHFFFAOYSA-N
XLogP7.55
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.31
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720793
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295190
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 163332931
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291105
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride
CID 53351006
2-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol
CID 4720644
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209884
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289857
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 66531250
1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
CID 17290699
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207246

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine (CID 4720642) is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine is CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is DEVGBEHIKUZUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrCl2N2O2/c1-2-32-25-12-17(14-30-10-9-18-15-31-24-6-4-3-5-21(18)24)11-22(27)26(25)33-16-19-7-8-20(28)13-23(19)29/h3-8,11-13,15,30-31H,2,9-10,14,16H2,1H3.
What are the key properties of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 548.31 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 4720642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).