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

C25H26ClFN2O2 — CID 2982322

IUPACN-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1F.Cl
InChIInChI=1S/C25H25FN2O2.ClH/c1-29-25-14-18(10-11-24(25)30-17-20-6-2-4-8-22(20)26)15-27-13-12-19-16-28-23-9-5-3-7-21(19)23;/h2-11,14,16,27-28H,12-13,15,17H2,1H3;1H
InChIKeyAGPVRVPBLAKESX-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.65
Rot. Bonds9

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

N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (PubChem CID 2982322) has the molecular formula C25H26ClFN2O2 and a molecular weight of 440.95 g/mol. Its IUPAC name is N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
PubChem CID2982322
Molecular FormulaC25H26ClFN2O2
Molecular Weight440.95 g/mol
Exact Mass440.17
IUPAC NameN-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1F.Cl
InChIInChI=1S/C25H25FN2O2.ClH/c1-29-25-14-18(10-11-24(25)30-17-20-6-2-4-8-22(20)26)15-27-13-12-19-16-28-23-9-5-3-7-21(19)23;/h2-11,14,16,27-28H,12-13,15,17H2,1H3;1H
InChIKeyAGPVRVPBLAKESX-UHFFFAOYSA-N
XLogP5.65
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.65
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The IUPAC name of N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (CID 2982322) is N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The canonical SMILES for N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1F.Cl.
What is the InChIKey of N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The InChIKey is AGPVRVPBLAKESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2.ClH/c1-29-25-14-18(10-11-24(25)30-17-20-6-2-4-8-22(20)26)15-27-13-12-19-16-28-23-9-5-3-7-21(19)23;/h2-11,14,16,27-28H,12-13,15,17H2,1H3;1H.
What are the key properties of N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride has a molecular weight of 440.95 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is sourced from PubChem (CID 2982322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).