methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate

C24H30N2O6 — CID 12005941

IUPACmethyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CN(CCO)CC(O)Cn2ccc3ccccc32)cc1
InChIInChI=1S/C24H30N2O6/c1-31-24(30)19-6-8-22(9-7-19)32-17-21(29)15-25(12-13-27)14-20(28)16-26-11-10-18-4-2-3-5-23(18)26/h2-11,20-21,27-29H,12-17H2,1H3
InChIKeyQNUHZILWONFXCK-UHFFFAOYSA-N
MW442.51 g/mol
LogP1.52
Rot. Bonds12

About methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate

methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate (PubChem CID 12005941) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate
PubChem CID12005941
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namemethyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CN(CCO)CC(O)Cn2ccc3ccccc32)cc1
InChIInChI=1S/C24H30N2O6/c1-31-24(30)19-6-8-22(9-7-19)32-17-21(29)15-25(12-13-27)14-20(28)16-26-11-10-18-4-2-3-5-23(18)26/h2-11,20-21,27-29H,12-17H2,1H3
InChIKeyQNUHZILWONFXCK-UHFFFAOYSA-N
XLogP1.52
TPSA104.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate 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 methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate?
The IUPAC name of methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate (CID 12005941) is methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate.
What is the SMILES notation for methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate?
The canonical SMILES for methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate is COC(=O)c1ccc(OCC(O)CN(CCO)CC(O)Cn2ccc3ccccc32)cc1.
What is the InChIKey of methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate?
The InChIKey is QNUHZILWONFXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-31-24(30)19-6-8-22(9-7-19)32-17-21(29)15-25(12-13-27)14-20(28)16-26-11-10-18-4-2-3-5-23(18)26/h2-11,20-21,27-29H,12-17H2,1H3.
What are the key properties of methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate?
methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate has a molecular weight of 442.51 g/mol, XLogP of 1.52, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxy-3-[2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)amino]propoxy]benzoate is sourced from PubChem (CID 12005941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).