2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C21H22N2O4 — CID 2792632

IUPAC2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C21H22N2O4/c1-2-14-7-9-16(10-8-14)27-13-20(24)23-19(21(25)26)11-15-12-22-18-6-4-3-5-17(15)18/h3-10,12,19,22H,2,11,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyJVNJFKIJZXDEBC-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.92
Rot. Bonds8

About 2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 2792632) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID2792632
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C21H22N2O4/c1-2-14-7-9-16(10-8-14)27-13-20(24)23-19(21(25)26)11-15-12-22-18-6-4-3-5-17(15)18/h3-10,12,19,22H,2,11,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyJVNJFKIJZXDEBC-UHFFFAOYSA-N
XLogP2.92
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 2792632) is 2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is JVNJFKIJZXDEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-14-7-9-16(10-8-14)27-13-20(24)23-19(21(25)26)11-15-12-22-18-6-4-3-5-17(15)18/h3-10,12,19,22H,2,11,13H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 2792632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).