2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine

C20H21FN2O3 — CID 49465645

IUPAC2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
SMILESCOc1cc(CNCCc2c[nH]c3cc(F)ccc23)cc2c1OCCO2
InChIInChI=1S/C20H21FN2O3/c1-24-18-8-13(9-19-20(18)26-7-6-25-19)11-22-5-4-14-12-23-17-10-15(21)2-3-16(14)17/h2-3,8-10,12,22-23H,4-7,11H2,1H3
InChIKeyMELNHOKXCZFZET-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.42
Rot. Bonds6

About 2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine

2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine (PubChem CID 49465645) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
PubChem CID49465645
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
SMILESCOc1cc(CNCCc2c[nH]c3cc(F)ccc23)cc2c1OCCO2
InChIInChI=1S/C20H21FN2O3/c1-24-18-8-13(9-19-20(18)26-7-6-25-19)11-22-5-4-14-12-23-17-10-15(21)2-3-16(14)17/h2-3,8-10,12,22-23H,4-7,11H2,1H3
InChIKeyMELNHOKXCZFZET-UHFFFAOYSA-N
XLogP3.42
TPSA55.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-thiophen-2-ylethanamine
CID 60657975
N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine
CID 60894834
N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine
CID 60692548
1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60615872
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610505
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111200658
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethylpropan-1-amine
CID 61166639
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 119106557
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 61170870
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604427

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
The IUPAC name of 2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine (CID 49465645) is 2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine.
What is the SMILES notation for 2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
The canonical SMILES for 2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine is COc1cc(CNCCc2c[nH]c3cc(F)ccc23)cc2c1OCCO2.
What is the InChIKey of 2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
The InChIKey is MELNHOKXCZFZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-24-18-8-13(9-19-20(18)26-7-6-25-19)11-22-5-4-14-12-23-17-10-15(21)2-3-16(14)17/h2-3,8-10,12,22-23H,4-7,11H2,1H3.
What are the key properties of 2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine has a molecular weight of 356.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1H-indol-3-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine is sourced from PubChem (CID 49465645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).