2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine

C18H20N2O — CID 24871068

IUPAC2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCC2=C3C=CC=CC3N=C2)c1
InChIInChI=1S/C18H20N2O/c1-21-16-6-4-5-14(11-16)12-19-10-9-15-13-20-18-8-3-2-7-17(15)18/h2-8,11,13,18-19H,9-10,12H2,1H3
InChIKeyUCEZGGGVCLUKSR-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.05
Rot. Bonds6

About 2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine

2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine (PubChem CID 24871068) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
PubChem CID24871068
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCC2=C3C=CC=CC3N=C2)c1
InChIInChI=1S/C18H20N2O/c1-21-16-6-4-5-14(11-16)12-19-10-9-15-13-20-18-8-3-2-7-17(15)18/h2-8,11,13,18-19H,9-10,12H2,1H3
InChIKeyUCEZGGGVCLUKSR-UHFFFAOYSA-N
XLogP3.05
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine (CID 24871068) is 2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine is COc1cccc(CNCCC2=C3C=CC=CC3N=C2)c1.
What is the InChIKey of 2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The InChIKey is UCEZGGGVCLUKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-21-16-6-4-5-14(11-16)12-19-10-9-15-13-20-18-8-3-2-7-17(15)18/h2-8,11,13,18-19H,9-10,12H2,1H3.
What are the key properties of 2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine?
2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine has a molecular weight of 280.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7aH-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 24871068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).