ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate

C22H23ClN2O4 — CID 2787534

IUPACethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C22H23ClN2O4/c1-3-28-22(27)20(11-15-12-24-19-7-5-4-6-17(15)19)25-21(26)13-29-16-8-9-18(23)14(2)10-16/h4-10,12,20,24H,3,11,13H2,1-2H3,(H,25,26)
InChIKeyUZLVUDITSQQQCS-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.80
Rot. Bonds8

About ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate

ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 2787534) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID2787534
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Nameethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C22H23ClN2O4/c1-3-28-22(27)20(11-15-12-24-19-7-5-4-6-17(15)19)25-21(26)13-29-16-8-9-18(23)14(2)10-16/h4-10,12,20,24H,3,11,13H2,1-2H3,(H,25,26)
InChIKeyUZLVUDITSQQQCS-UHFFFAOYSA-N
XLogP3.80
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 2787534) is ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate is CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is UZLVUDITSQQQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-3-28-22(27)20(11-15-12-24-19-7-5-4-6-17(15)19)25-21(26)13-29-16-8-9-18(23)14(2)10-16/h4-10,12,20,24H,3,11,13H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 414.89 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2787534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).