(3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C21H23NO3 — CID 2431533

IUPAC(3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCOc1ccccc1OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C21H23NO3/c1-21(2)16-9-5-6-10-17(16)22(3)20(21)13-15(23)14-25-19-12-8-7-11-18(19)24-4/h5-13H,14H2,1-4H3/b20-13+
InChIKeyYXHXZKWFJIVGEC-DEDYPNTBSA-N
MW337.42 g/mol
LogP3.95
Rot. Bonds5

About (3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2431533) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2431533
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCOc1ccccc1OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C21H23NO3/c1-21(2)16-9-5-6-10-17(16)22(3)20(21)13-15(23)14-25-19-12-8-7-11-18(19)24-4/h5-13H,14H2,1-4H3/b20-13+
InChIKeyYXHXZKWFJIVGEC-DEDYPNTBSA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2431533) is (3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is COc1ccccc1OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of (3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is YXHXZKWFJIVGEC-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H23NO3/c1-21(2)16-9-5-6-10-17(16)22(3)20(21)13-15(23)14-25-19-12-8-7-11-18(19)24-4/h5-13H,14H2,1-4H3/b20-13+.
What are the key properties of (3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 337.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2431533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).