(2E)-2-phenacylidene-1H-indol-3-one

C16H11NO2 — CID 82254422

IUPAC(2E)-2-phenacylidene-1H-indol-3-one
SMILESO=C(/C=C1/Nc2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C16H11NO2/c18-15(11-6-2-1-3-7-11)10-14-16(19)12-8-4-5-9-13(12)17-14/h1-10,17H/b14-10+
InChIKeyOTXSQWNDQRGLMQ-GXDHUFHOSA-N
MW249.27 g/mol
LogP3.06
Rot. Bonds2

About (2E)-2-phenacylidene-1H-indol-3-one

(2E)-2-phenacylidene-1H-indol-3-one (PubChem CID 82254422) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2E)-2-phenacylidene-1H-indol-3-one.

Molecular Properties

Compound Name(2E)-2-phenacylidene-1H-indol-3-one
PubChem CID82254422
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name(2E)-2-phenacylidene-1H-indol-3-one
SMILESO=C(/C=C1/Nc2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C16H11NO2/c18-15(11-6-2-1-3-7-11)10-14-16(19)12-8-4-5-9-13(12)17-14/h1-10,17H/b14-10+
InChIKeyOTXSQWNDQRGLMQ-GXDHUFHOSA-N
XLogP3.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
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 (2E)-2-phenacylidene-1H-indol-3-one?
The IUPAC name of (2E)-2-phenacylidene-1H-indol-3-one (CID 82254422) is (2E)-2-phenacylidene-1H-indol-3-one.
What is the SMILES notation for (2E)-2-phenacylidene-1H-indol-3-one?
The canonical SMILES for (2E)-2-phenacylidene-1H-indol-3-one is O=C(/C=C1/Nc2ccccc2C1=O)c1ccccc1.
What is the InChIKey of (2E)-2-phenacylidene-1H-indol-3-one?
The InChIKey is OTXSQWNDQRGLMQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H11NO2/c18-15(11-6-2-1-3-7-11)10-14-16(19)12-8-4-5-9-13(12)17-14/h1-10,17H/b14-10+.
What are the key properties of (2E)-2-phenacylidene-1H-indol-3-one?
(2E)-2-phenacylidene-1H-indol-3-one has a molecular weight of 249.27 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-phenacylidene-1H-indol-3-one is sourced from PubChem (CID 82254422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).