4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol

C18H20N2O2 — CID 39406436

IUPAC4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)ccc1O
InChIInChI=1S/C18H20N2O2/c1-22-18-10-13(6-7-17(18)21)11-19-9-8-14-12-20-16-5-3-2-4-15(14)16/h2-7,10,12,19-21H,8-9,11H2,1H3
InChIKeyPDAACQKFXIJYAL-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.21
Rot. Bonds6

About 4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol

4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol (PubChem CID 39406436) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol
PubChem CID39406436
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)ccc1O
InChIInChI=1S/C18H20N2O2/c1-22-18-10-13(6-7-17(18)21)11-19-9-8-14-12-20-16-5-3-2-4-15(14)16/h2-7,10,12,19-21H,8-9,11H2,1H3
InChIKeyPDAACQKFXIJYAL-UHFFFAOYSA-N
XLogP3.21
TPSA57.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.21
H-Bond Donors ≤ 53
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 4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol?
The IUPAC name of 4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol (CID 39406436) is 4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol is COc1cc(CNCCc2c[nH]c3ccccc23)ccc1O.
What is the InChIKey of 4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol?
The InChIKey is PDAACQKFXIJYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-22-18-10-13(6-7-17(18)21)11-19-9-8-14-12-20-16-5-3-2-4-15(14)16/h2-7,10,12,19-21H,8-9,11H2,1H3.
What are the key properties of 4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol?
4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol has a molecular weight of 296.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methoxyphenol is sourced from PubChem (CID 39406436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).