4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol

C20H24N2O2 — CID 110453378

IUPAC4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol
SMILESCCN(CC)C(c1ccc(O)cc1O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C20H24N2O2/c1-4-22(5-2)20(16-11-10-14(23)12-18(16)24)19-13(3)21-17-9-7-6-8-15(17)19/h6-12,20-21,23-24H,4-5H2,1-3H3
InChIKeyRFOSMSFVCZZHDV-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.32
Rot. Bonds5

About 4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol

4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol (PubChem CID 110453378) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol
PubChem CID110453378
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol
SMILESCCN(CC)C(c1ccc(O)cc1O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C20H24N2O2/c1-4-22(5-2)20(16-11-10-14(23)12-18(16)24)19-13(3)21-17-9-7-6-8-15(17)19/h6-12,20-21,23-24H,4-5H2,1-3H3
InChIKeyRFOSMSFVCZZHDV-UHFFFAOYSA-N
XLogP4.32
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol?
The IUPAC name of 4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol (CID 110453378) is 4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol is CCN(CC)C(c1ccc(O)cc1O)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol?
The InChIKey is RFOSMSFVCZZHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-4-22(5-2)20(16-11-10-14(23)12-18(16)24)19-13(3)21-17-9-7-6-8-15(17)19/h6-12,20-21,23-24H,4-5H2,1-3H3.
What are the key properties of 4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol?
4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol has a molecular weight of 324.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diethylamino-(2-methyl-1H-indol-3-yl)methyl]benzene-1,3-diol is sourced from PubChem (CID 110453378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).