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

C26H29ClN2O2 — CID 17294280

IUPAC2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1C.Cl
InChIInChI=1S/C26H28N2O2.ClH/c1-19-7-3-4-8-22(19)18-30-25-12-11-20(15-26(25)29-2)16-27-14-13-21-17-28-24-10-6-5-9-23(21)24;/h3-12,15,17,27-28H,13-14,16,18H2,1-2H3;1H
InChIKeyWWFQARWNAIMVSQ-UHFFFAOYSA-N
MW436.98 g/mol
LogP5.82
Rot. Bonds9

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

2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride (PubChem CID 17294280) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
PubChem CID17294280
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1C.Cl
InChIInChI=1S/C26H28N2O2.ClH/c1-19-7-3-4-8-22(19)18-30-25-12-11-20(15-26(25)29-2)16-27-14-13-21-17-28-24-10-6-5-9-23(21)24;/h3-12,15,17,27-28H,13-14,16,18H2,1-2H3;1H
InChIKeyWWFQARWNAIMVSQ-UHFFFAOYSA-N
XLogP5.82
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 55.82
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

2-(1H-indol-3-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17294634
2-(1H-indol-3-yl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine;hydrochloride
CID 17333202
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295394
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 119106557
2-[2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17294316
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210568
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295573
2-(1H-indol-3-yl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
CID 17206368
2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride
CID 17216103
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724176
N',N'-diethyl-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4719869
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720848

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride (CID 17294280) is 2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride is COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1C.Cl.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride?
The InChIKey is WWFQARWNAIMVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2.ClH/c1-19-7-3-4-8-22(19)18-30-25-12-11-20(15-26(25)29-2)16-27-14-13-21-17-28-24-10-6-5-9-23(21)24;/h3-12,15,17,27-28H,13-14,16,18H2,1-2H3;1H.
What are the key properties of 2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride?
2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride has a molecular weight of 436.98 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 17294280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).