N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride

C21H26Cl2N2O2 — CID 163332931

IUPACN-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCC.Cl
InChIInChI=1S/C21H25ClN2O2.ClH/c1-3-25-20-12-15(11-18(22)21(20)26-4-2)13-23-10-9-16-14-24-19-8-6-5-7-17(16)19;/h5-8,11-12,14,23-24H,3-4,9-10,13H2,1-2H3;1H
InChIKeyJYRSDOHKEUPMNL-UHFFFAOYSA-N
MW409.36 g/mol
LogP5.37
Rot. Bonds9

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

N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (PubChem CID 163332931) has the molecular formula C21H26Cl2N2O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
PubChem CID163332931
Molecular FormulaC21H26Cl2N2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC NameN-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCC.Cl
InChIInChI=1S/C21H25ClN2O2.ClH/c1-3-25-20-12-15(11-18(22)21(20)26-4-2)13-23-10-9-16-14-24-19-8-6-5-7-17(16)19;/h5-8,11-12,14,23-24H,3-4,9-10,13H2,1-2H3;1H
InChIKeyJYRSDOHKEUPMNL-UHFFFAOYSA-N
XLogP5.37
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.36
LogP ≤ 55.37
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-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride
CID 53351006
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720793
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 29226233
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 119106557
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295394
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720848
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720642
N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 6458900
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295190
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295573
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 66530752
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-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The IUPAC name of N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (CID 163332931) is N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The canonical SMILES for N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCC.Cl.
What is the InChIKey of N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The InChIKey is JYRSDOHKEUPMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2.ClH/c1-3-25-20-12-15(11-18(22)21(20)26-4-2)13-23-10-9-16-14-24-19-8-6-5-7-17(16)19;/h5-8,11-12,14,23-24H,3-4,9-10,13H2,1-2H3;1H.
What are the key properties of N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride has a molecular weight of 409.36 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is sourced from PubChem (CID 163332931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).