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

C25H25Cl3N2O2 — CID 17295394

IUPACN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C25H24Cl2N2O2.ClH/c1-30-24-13-17(12-22(27)25(24)31-16-19-6-2-4-8-21(19)26)14-28-11-10-18-15-29-23-9-5-3-7-20(18)23;/h2-9,12-13,15,28-29H,10-11,14,16H2,1H3;1H
InChIKeySMKJNITVAUHTFG-UHFFFAOYSA-N
MW491.85 g/mol
LogP6.82
Rot. Bonds9

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

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (PubChem CID 17295394) has the molecular formula C25H25Cl3N2O2 and a molecular weight of 491.85 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
PubChem CID17295394
Molecular FormulaC25H25Cl3N2O2
Molecular Weight491.85 g/mol
Exact Mass490.10
IUPAC NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C25H24Cl2N2O2.ClH/c1-30-24-13-17(12-22(27)25(24)31-16-19-6-2-4-8-21(19)26)14-28-11-10-18-15-29-23-9-5-3-7-20(18)23;/h2-9,12-13,15,28-29H,10-11,14,16H2,1H3;1H
InChIKeySMKJNITVAUHTFG-UHFFFAOYSA-N
XLogP6.82
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.85
LogP ≤ 56.82
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-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720848
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 29226233
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 163332931
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride
CID 53351006
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 119106557
2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 2960435
2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol
CID 2215596
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291020
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207288
2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17294280
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 66531250

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (CID 17295394) is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The canonical SMILES for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is COc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The InChIKey is SMKJNITVAUHTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O2.ClH/c1-30-24-13-17(12-22(27)25(24)31-16-19-6-2-4-8-21(19)26)14-28-11-10-18-15-29-23-9-5-3-7-20(18)23;/h2-9,12-13,15,28-29H,10-11,14,16H2,1H3;1H.
What are the key properties of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride has a molecular weight of 491.85 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is sourced from PubChem (CID 17295394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).