(3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one

C23H16BrNO2 — CID 53253844

IUPAC(3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one
SMILESO=C(/C=C1/C(=O)N(Cc2ccccc2)c2cc(Br)ccc21)c1ccccc1
InChIInChI=1S/C23H16BrNO2/c24-18-11-12-19-20(14-22(26)17-9-5-2-6-10-17)23(27)25(21(19)13-18)15-16-7-3-1-4-8-16/h1-14H,15H2/b20-14+
InChIKeyNNJYXBYOMLJHKS-XSFVSMFZSA-N
MW418.29 g/mol
LogP5.26
Rot. Bonds4

About (3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one

(3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one (PubChem CID 53253844) has the molecular formula C23H16BrNO2 and a molecular weight of 418.29 g/mol. Its IUPAC name is (3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one
PubChem CID53253844
Molecular FormulaC23H16BrNO2
Molecular Weight418.29 g/mol
Exact Mass417.04
IUPAC Name(3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one
SMILESO=C(/C=C1/C(=O)N(Cc2ccccc2)c2cc(Br)ccc21)c1ccccc1
InChIInChI=1S/C23H16BrNO2/c24-18-11-12-19-20(14-22(26)17-9-5-2-6-10-17)23(27)25(21(19)13-18)15-16-7-3-1-4-8-16/h1-14H,15H2/b20-14+
InChIKeyNNJYXBYOMLJHKS-XSFVSMFZSA-N
XLogP5.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.29
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzyl-6-bromo-3-phenacylideneindol-2-one?
The IUPAC name of (3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one (CID 53253844) is (3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one.
What is the SMILES notation for (3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one?
The canonical SMILES for (3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one is O=C(/C=C1/C(=O)N(Cc2ccccc2)c2cc(Br)ccc21)c1ccccc1.
What is the InChIKey of (3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one?
The InChIKey is NNJYXBYOMLJHKS-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H16BrNO2/c24-18-11-12-19-20(14-22(26)17-9-5-2-6-10-17)23(27)25(21(19)13-18)15-16-7-3-1-4-8-16/h1-14H,15H2/b20-14+.
What are the key properties of (3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one?
(3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one has a molecular weight of 418.29 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one is sourced from PubChem (CID 53253844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).