3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid

C20H20N2O4 — CID 3151743

IUPAC3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid
SMILESCc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H20N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h2-9,11,17,21H,10,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyXBIUBLLFSQQXGR-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.67
Rot. Bonds7

About 3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid (PubChem CID 3151743) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid
PubChem CID3151743
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid
SMILESCc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H20N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h2-9,11,17,21H,10,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyXBIUBLLFSQQXGR-UHFFFAOYSA-N
XLogP2.67
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid (CID 3151743) is 3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid is Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid?
The InChIKey is XBIUBLLFSQQXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h2-9,11,17,21H,10,12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 3151743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).