(3Z)-5-bromo-3-phenacylidene-1H-indol-2-one

C16H10BrNO2 — CID 5477132

IUPAC(3Z)-5-bromo-3-phenacylidene-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccccc1
InChIInChI=1S/C16H10BrNO2/c17-11-6-7-14-12(8-11)13(16(20)18-14)9-15(19)10-4-2-1-3-5-10/h1-9H,(H,18,20)/b13-9-
InChIKeyAZHMGLXVLSUTGY-LCYFTJDESA-N
MW328.17 g/mol
LogP3.67
Rot. Bonds2

About (3Z)-5-bromo-3-phenacylidene-1H-indol-2-one

(3Z)-5-bromo-3-phenacylidene-1H-indol-2-one (PubChem CID 5477132) has the molecular formula C16H10BrNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is (3Z)-5-bromo-3-phenacylidene-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-phenacylidene-1H-indol-2-one
PubChem CID5477132
Molecular FormulaC16H10BrNO2
Molecular Weight328.17 g/mol
Exact Mass326.99
IUPAC Name(3Z)-5-bromo-3-phenacylidene-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccccc1
InChIInChI=1S/C16H10BrNO2/c17-11-6-7-14-12(8-11)13(16(20)18-14)9-15(19)10-4-2-1-3-5-10/h1-9H,(H,18,20)/b13-9-
InChIKeyAZHMGLXVLSUTGY-LCYFTJDESA-N
XLogP3.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.67
H-Bond Donors ≤ 51
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 (3Z)-5-bromo-3-phenacylidene-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-phenacylidene-1H-indol-2-one (CID 5477132) is (3Z)-5-bromo-3-phenacylidene-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-phenacylidene-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-phenacylidene-1H-indol-2-one is O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccccc1.
What is the InChIKey of (3Z)-5-bromo-3-phenacylidene-1H-indol-2-one?
The InChIKey is AZHMGLXVLSUTGY-LCYFTJDESA-N. The full InChI is InChI=1S/C16H10BrNO2/c17-11-6-7-14-12(8-11)13(16(20)18-14)9-15(19)10-4-2-1-3-5-10/h1-9H,(H,18,20)/b13-9-.
What are the key properties of (3Z)-5-bromo-3-phenacylidene-1H-indol-2-one?
(3Z)-5-bromo-3-phenacylidene-1H-indol-2-one has a molecular weight of 328.17 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-phenacylidene-1H-indol-2-one is sourced from PubChem (CID 5477132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).