2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid

C19H18N2O5 — CID 154730221

IUPAC2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)Oc1ccccc1NCC(O)Cn1ccc2ccccc21
InChIInChI=1S/C19H18N2O5/c22-14(12-21-10-9-13-5-1-3-7-16(13)21)11-20-15-6-2-4-8-17(15)26-19(25)18(23)24/h1-10,14,20,22H,11-12H2,(H,23,24)
InChIKeySPWMFYLEMMFDJA-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.10
Rot. Bonds6

About 2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid

2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid (PubChem CID 154730221) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid
PubChem CID154730221
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)Oc1ccccc1NCC(O)Cn1ccc2ccccc21
InChIInChI=1S/C19H18N2O5/c22-14(12-21-10-9-13-5-1-3-7-16(13)21)11-20-15-6-2-4-8-17(15)26-19(25)18(23)24/h1-10,14,20,22H,11-12H2,(H,23,24)
InChIKeySPWMFYLEMMFDJA-UHFFFAOYSA-N
XLogP2.10
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid?
The IUPAC name of 2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid (CID 154730221) is 2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid is O=C(O)C(=O)Oc1ccccc1NCC(O)Cn1ccc2ccccc21.
What is the InChIKey of 2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid?
The InChIKey is SPWMFYLEMMFDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-14(12-21-10-9-13-5-1-3-7-16(13)21)11-20-15-6-2-4-8-17(15)26-19(25)18(23)24/h1-10,14,20,22H,11-12H2,(H,23,24).
What are the key properties of 2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid?
2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid has a molecular weight of 354.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxy-3-indol-1-ylpropyl)amino]phenoxy]-2-oxoacetic acid is sourced from PubChem (CID 154730221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).