2-phenacylidene-1H-indol-3-one

C16H11NO2 — CID 73190948

IUPAC2-phenacylidene-1H-indol-3-one
SMILESO=C(C=C1Nc2ccccc2C1=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
InChIKeyOTXSQWNDQRGLMQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.06
Rot. Bonds2

About 2-phenacylidene-1H-indol-3-one

2-phenacylidene-1H-indol-3-one (PubChem CID 73190948) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-phenacylidene-1H-indol-3-one.

Molecular Properties

Compound Name2-phenacylidene-1H-indol-3-one
PubChem CID73190948
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name2-phenacylidene-1H-indol-3-one
SMILESO=C(C=C1Nc2ccccc2C1=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
InChIKeyOTXSQWNDQRGLMQ-UHFFFAOYSA-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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Related Compounds

(2E)-2-phenacylidene-1H-indol-3-one
CID 82254422
(3Z)-3-phenacylidene-1H-indol-2-one
CID 682362
(5Z)-5-phenacylidenepyrrolidin-2-one
CID 131465370
(2E)-2-(3-oxo-1H-indol-2-ylidene)-2-phenylacetonitrile
CID 6210968
(2Z)-2-(pyridin-4-ylmethylidene)-1H-indol-3-one
CID 6051558
2-[nitro(phenyl)methylidene]-1H-indol-3-one
CID 4558826
5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2836335
(3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one
CID 5408993
2-(furan-2-ylmethylidene)-1H-indol-3-one
CID 677294
(2Z)-2-(thiophen-2-ylmethylidene)-1H-indol-3-one
CID 6056450
(2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
CID 6478617
(2Z)-2-[(3Z,4aR,8aR)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
CID 5472183

Frequently Asked Questions

What is the IUPAC name of 2-phenacylidene-1H-indol-3-one?
The IUPAC name of 2-phenacylidene-1H-indol-3-one (CID 73190948) is 2-phenacylidene-1H-indol-3-one.
What is the SMILES notation for 2-phenacylidene-1H-indol-3-one?
The canonical SMILES for 2-phenacylidene-1H-indol-3-one is O=C(C=C1Nc2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 2-phenacylidene-1H-indol-3-one?
The InChIKey is OTXSQWNDQRGLMQ-UHFFFAOYSA-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.
What are the key properties of 2-phenacylidene-1H-indol-3-one?
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 2-phenacylidene-1H-indol-3-one is sourced from PubChem (CID 73190948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).