ethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate

C23H25ClN2O4 — CID 10224506

IUPACethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(Cl)c1
InChIInChI=1S/C23H25ClN2O4/c1-5-29-22(28)11-21(27)26-15-8-14(4)23(19(24)9-15)30-16-6-7-20-17(10-16)18(12-25-20)13(2)3/h6-10,12-13,25H,5,11H2,1-4H3,(H,26,27)
InChIKeyMCZLDBVNJQOVHP-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.94
Rot. Bonds7

About ethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate

ethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate (PubChem CID 10224506) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is ethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate
PubChem CID10224506
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Nameethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(Cl)c1
InChIInChI=1S/C23H25ClN2O4/c1-5-29-22(28)11-21(27)26-15-8-14(4)23(19(24)9-15)30-16-6-7-20-17(10-16)18(12-25-20)13(2)3/h6-10,12-13,25H,5,11H2,1-4H3,(H,26,27)
InChIKeyMCZLDBVNJQOVHP-UHFFFAOYSA-N
XLogP5.94
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate (CID 10224506) is ethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(Cl)c1.
What is the InChIKey of ethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate?
The InChIKey is MCZLDBVNJQOVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-5-29-22(28)11-21(27)26-15-8-14(4)23(19(24)9-15)30-16-6-7-20-17(10-16)18(12-25-20)13(2)3/h6-10,12-13,25H,5,11H2,1-4H3,(H,26,27).
What are the key properties of ethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate?
ethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate has a molecular weight of 428.92 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoate is sourced from PubChem (CID 10224506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).