(E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one

C25H18BrNO2 — CID 72701595

IUPAC(E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(Br)cc2)cc2cccn2c1C(=O)c1ccccc1
InChIInChI=1S/C25H18BrNO2/c1-17-22(23(28)14-11-18-9-12-20(26)13-10-18)16-21-8-5-15-27(21)24(17)25(29)19-6-3-2-4-7-19/h2-16H,1H3/b14-11+
InChIKeyHTQJDYYOIIGXTL-SDNWHVSQSA-N
MW444.33 g/mol
LogP6.14
Rot. Bonds5

About (E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one

(E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one (PubChem CID 72701595) has the molecular formula C25H18BrNO2 and a molecular weight of 444.33 g/mol. Its IUPAC name is (E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one
PubChem CID72701595
Molecular FormulaC25H18BrNO2
Molecular Weight444.33 g/mol
Exact Mass443.05
IUPAC Name(E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(Br)cc2)cc2cccn2c1C(=O)c1ccccc1
InChIInChI=1S/C25H18BrNO2/c1-17-22(23(28)14-11-18-9-12-20(26)13-10-18)16-21-8-5-15-27(21)24(17)25(29)19-6-3-2-4-7-19/h2-16H,1H3/b14-11+
InChIKeyHTQJDYYOIIGXTL-SDNWHVSQSA-N
XLogP6.14
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one (CID 72701595) is (E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccc(Br)cc2)cc2cccn2c1C(=O)c1ccccc1.
What is the InChIKey of (E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is HTQJDYYOIIGXTL-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H18BrNO2/c1-17-22(23(28)14-11-18-9-12-20(26)13-10-18)16-21-8-5-15-27(21)24(17)25(29)19-6-3-2-4-7-19/h2-16H,1H3/b14-11+.
What are the key properties of (E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one?
(E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 444.33 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-benzoyl-6-methylindolizin-7-yl)-3-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 72701595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).