methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate

C20H18Cl2N2O4 — CID 3734903

IUPACmethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N2O4/c1-27-20(26)17(8-12-10-23-16-5-3-2-4-14(12)16)24-19(25)11-28-18-7-6-13(21)9-15(18)22/h2-7,9-10,17,23H,8,11H2,1H3,(H,24,25)
InChIKeyUOFFMXOFBLMMIF-UHFFFAOYSA-N
MW421.28 g/mol
LogP3.75
Rot. Bonds7

About methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 3734903) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID3734903
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Namemethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N2O4/c1-27-20(26)17(8-12-10-23-16-5-3-2-4-14(12)16)24-19(25)11-28-18-7-6-13(21)9-15(18)22/h2-7,9-10,17,23H,8,11H2,1H3,(H,24,25)
InChIKeyUOFFMXOFBLMMIF-UHFFFAOYSA-N
XLogP3.75
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 3734903) is methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is UOFFMXOFBLMMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4/c1-27-20(26)17(8-12-10-23-16-5-3-2-4-14(12)16)24-19(25)11-28-18-7-6-13(21)9-15(18)22/h2-7,9-10,17,23H,8,11H2,1H3,(H,24,25).
What are the key properties of methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 421.28 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3734903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).