N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine

C25H25ClN2O2 — CID 4720848

IUPACN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C25H25ClN2O2/c1-29-24-14-19(13-22(26)25(24)30-17-18-7-3-2-4-8-18)15-27-12-11-20-16-28-23-10-6-5-9-21(20)23/h2-10,13-14,16,27-28H,11-12,15,17H2,1H3
InChIKeyWZXSMENXWOCGPT-UHFFFAOYSA-N
MW420.94 g/mol
LogP5.74
Rot. Bonds9

About N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine

N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 4720848) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
PubChem CID4720848
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC NameN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C25H25ClN2O2/c1-29-24-14-19(13-22(26)25(24)30-17-18-7-3-2-4-8-18)15-27-12-11-20-16-28-23-10-6-5-9-21(20)23/h2-10,13-14,16,27-28H,11-12,15,17H2,1H3
InChIKeyWZXSMENXWOCGPT-UHFFFAOYSA-N
XLogP5.74
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.74
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-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295394
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 29226233
2-(1H-indol-3-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17294634
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride
CID 53351006
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-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 119106557
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718670
(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987628
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 66530752
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
2-(1H-indol-3-yl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine;hydrochloride
CID 17333202

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine (CID 4720848) is N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine is COc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is WZXSMENXWOCGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-29-24-14-19(13-22(26)25(24)30-17-18-7-3-2-4-8-18)15-27-12-11-20-16-28-23-10-6-5-9-21(20)23/h2-10,13-14,16,27-28H,11-12,15,17H2,1H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 420.94 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 4720848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).