ethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate

C20H17NO3 — CID 54769827

IUPACethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1c[nH]c2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C20H17NO3/c1-2-24-20(23)17(19(22)14-8-4-3-5-9-14)12-15-13-21-18-11-7-6-10-16(15)18/h3-13,21H,2H2,1H3/b17-12+
InChIKeyXRVLZDSTDGUYBL-SFQUDFHCSA-N
MW319.36 g/mol
LogP4.00
Rot. Bonds5

About ethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate

ethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate (PubChem CID 54769827) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate
PubChem CID54769827
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Nameethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1c[nH]c2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C20H17NO3/c1-2-24-20(23)17(19(22)14-8-4-3-5-9-14)12-15-13-21-18-11-7-6-10-16(15)18/h3-13,21H,2H2,1H3/b17-12+
InChIKeyXRVLZDSTDGUYBL-SFQUDFHCSA-N
XLogP4.00
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate (CID 54769827) is ethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate is CCOC(=O)/C(=C/c1c[nH]c2ccccc12)C(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate?
The InChIKey is XRVLZDSTDGUYBL-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H17NO3/c1-2-24-20(23)17(19(22)14-8-4-3-5-9-14)12-15-13-21-18-11-7-6-10-16(15)18/h3-13,21H,2H2,1H3/b17-12+.
What are the key properties of ethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate?
ethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-benzoyl-3-(1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 54769827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).