2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one

C20H19NO2 — CID 141130646

IUPAC2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one
SMILESCN(C)c1ccccc1/C=C/C(=O)C1Cc2ccccc2C1=O
InChIInChI=1S/C20H19NO2/c1-21(2)18-10-6-4-7-14(18)11-12-19(22)17-13-15-8-3-5-9-16(15)20(17)23/h3-12,17H,13H2,1-2H3/b12-11+
InChIKeyXZMYYOBUKQCAFL-VAWYXSNFSA-N
MW305.38 g/mol
LogP3.39
Rot. Bonds4

About 2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one

2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one (PubChem CID 141130646) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one
PubChem CID141130646
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one
SMILESCN(C)c1ccccc1/C=C/C(=O)C1Cc2ccccc2C1=O
InChIInChI=1S/C20H19NO2/c1-21(2)18-10-6-4-7-14(18)11-12-19(22)17-13-15-8-3-5-9-16(15)20(17)23/h3-12,17H,13H2,1-2H3/b12-11+
InChIKeyXZMYYOBUKQCAFL-VAWYXSNFSA-N
XLogP3.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride
CID 57361561
N-methyl-3-oxo-N-phenyl-1,2-dihydroindene-2-carboxamide
CID 156571335
3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate
CID 69412838
(E)-3-[2-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6058579
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
(2R)-2-hydroxy-2,3-dihydroinden-1-one
CID 11137320
(2S)-2-methyl-2,3-dihydroinden-1-one
CID 6994407
3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 22365756
2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate
CID 102262909
N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide
CID 102526620
tert-butyl (2R,3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate
CID 139089773
tert-butyl (3Z)-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbut-2-enylidene]-1,2-dihydroindene-2-carboxylate
CID 11293406

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one (CID 141130646) is 2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one is CN(C)c1ccccc1/C=C/C(=O)C1Cc2ccccc2C1=O.
What is the InChIKey of 2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one?
The InChIKey is XZMYYOBUKQCAFL-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H19NO2/c1-21(2)18-10-6-4-7-14(18)11-12-19(22)17-13-15-8-3-5-9-16(15)20(17)23/h3-12,17H,13H2,1-2H3/b12-11+.
What are the key properties of 2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one?
2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one has a molecular weight of 305.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 141130646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).