2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid

C19H20N2O6 — CID 653757

IUPAC2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccccc1NCC(O)Cn1ccc2ccccc21
InChIInChI=1S/C17H18N2O2.C2H2O4/c20-14(11-18-15-6-2-4-8-17(15)21)12-19-10-9-13-5-1-3-7-16(13)19;3-1(4)2(5)6/h1-10,14,18,20-21H,11-12H2;(H,3,4)(H,5,6)
InChIKeyNXSLHBJYAFYTIX-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.98
Rot. Bonds5

About 2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid

2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid (PubChem CID 653757) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid
PubChem CID653757
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccccc1NCC(O)Cn1ccc2ccccc21
InChIInChI=1S/C17H18N2O2.C2H2O4/c20-14(11-18-15-6-2-4-8-17(15)21)12-19-10-9-13-5-1-3-7-16(13)19;3-1(4)2(5)6/h1-10,14,18,20-21H,11-12H2;(H,3,4)(H,5,6)
InChIKeyNXSLHBJYAFYTIX-UHFFFAOYSA-N
XLogP1.98
TPSA132.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid?
The IUPAC name of 2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid (CID 653757) is 2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid.
What is the SMILES notation for 2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid?
The canonical SMILES for 2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid is O=C(O)C(=O)O.Oc1ccccc1NCC(O)Cn1ccc2ccccc21.
What is the InChIKey of 2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid?
The InChIKey is NXSLHBJYAFYTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2.C2H2O4/c20-14(11-18-15-6-2-4-8-17(15)21)12-19-10-9-13-5-1-3-7-16(13)19;3-1(4)2(5)6/h1-10,14,18,20-21H,11-12H2;(H,3,4)(H,5,6).
What are the key properties of 2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid?
2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid has a molecular weight of 372.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenol;oxalic acid is sourced from PubChem (CID 653757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).