N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride

C20H23Cl2N2O2- — CID 53351006

IUPACN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride
SMILESCCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OC.[Cl-]
InChIInChI=1S/C20H23ClN2O2.ClH/c1-3-25-19-11-14(10-17(21)20(19)24-2)12-22-9-8-15-13-23-18-7-5-4-6-16(15)18;/h4-7,10-11,13,22-23H,3,8-9,12H2,1-2H3;1H/p-1
InChIKeyPNYISJCLVGNXHE-UHFFFAOYSA-M
MW394.32 g/mol
LogP1.56
Rot. Bonds8

About N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride

N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride (PubChem CID 53351006) has the molecular formula C20H23Cl2N2O2- and a molecular weight of 394.32 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride
PubChem CID53351006
Molecular FormulaC20H23Cl2N2O2-
Molecular Weight394.32 g/mol
Exact Mass393.11
IUPAC NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride
SMILESCCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OC.[Cl-]
InChIInChI=1S/C20H23ClN2O2.ClH/c1-3-25-19-11-14(10-17(21)20(19)24-2)12-22-9-8-15-13-23-18-7-5-4-6-16(15)18;/h4-7,10-11,13,22-23H,3,8-9,12H2,1-2H3;1H/p-1
InChIKeyPNYISJCLVGNXHE-UHFFFAOYSA-M
XLogP1.56
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 51.56
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-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 163332931
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-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720848
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295394
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720642
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 66530752
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718935
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

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride (CID 53351006) is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride is CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OC.[Cl-].
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride?
The InChIKey is PNYISJCLVGNXHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23ClN2O2.ClH/c1-3-25-19-11-14(10-17(21)20(19)24-2)12-22-9-8-15-13-23-18-7-5-4-6-16(15)18;/h4-7,10-11,13,22-23H,3,8-9,12H2,1-2H3;1H/p-1.
What are the key properties of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride?
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride has a molecular weight of 394.32 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride is sourced from PubChem (CID 53351006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).