ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate

C21H19NO4 — CID 11360053

IUPACethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate
SMILESCCOC(=O)n1c(-c2ccccc2)c(/C=C/C(=O)OC)c2ccccc21
InChIInChI=1S/C21H19NO4/c1-3-26-21(24)22-18-12-8-7-11-16(18)17(13-14-19(23)25-2)20(22)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3/b14-13+
InChIKeyGPILUTZCKUPSST-BUHFOSPRSA-N
MW349.39 g/mol
LogP4.50
Rot. Bonds4

About ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate

ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate (PubChem CID 11360053) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate
PubChem CID11360053
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nameethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate
SMILESCCOC(=O)n1c(-c2ccccc2)c(/C=C/C(=O)OC)c2ccccc21
InChIInChI=1S/C21H19NO4/c1-3-26-21(24)22-18-12-8-7-11-16(18)17(13-14-19(23)25-2)20(22)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3/b14-13+
InChIKeyGPILUTZCKUPSST-BUHFOSPRSA-N
XLogP4.50
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate?
The IUPAC name of ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate (CID 11360053) is ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate?
The canonical SMILES for ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate is CCOC(=O)n1c(-c2ccccc2)c(/C=C/C(=O)OC)c2ccccc21.
What is the InChIKey of ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate?
The InChIKey is GPILUTZCKUPSST-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H19NO4/c1-3-26-21(24)22-18-12-8-7-11-16(18)17(13-14-19(23)25-2)20(22)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3/b14-13+.
What are the key properties of ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate?
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate is sourced from PubChem (CID 11360053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).