(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

C16H16N2OS — CID 16616333

IUPAC(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(/C=C/C(=O)N2c3ccccc3CC2C)cs1
InChIInChI=1S/C16H16N2OS/c1-11-9-13-5-3-4-6-15(13)18(11)16(19)8-7-14-10-20-12(2)17-14/h3-8,10-11H,9H2,1-2H3/b8-7+
InChIKeyDJGOFBYHXNWBSJ-BQYQJAHWSA-N
MW284.38 g/mol
LogP3.44
Rot. Bonds2

About (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 16616333) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID16616333
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(/C=C/C(=O)N2c3ccccc3CC2C)cs1
InChIInChI=1S/C16H16N2OS/c1-11-9-13-5-3-4-6-15(13)18(11)16(19)8-7-14-10-20-12(2)17-14/h3-8,10-11H,9H2,1-2H3/b8-7+
InChIKeyDJGOFBYHXNWBSJ-BQYQJAHWSA-N
XLogP3.44
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 29452795
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 42885157
N-[4-[(E)-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 46533623
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42979604
(2-methyl-2,3-dihydroindol-1-yl)-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110863850
(2,4-dimethyl-1,3-thiazol-5-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 42905966
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 110484549
(E)-N-[2-(2,3-dihydroindol-1-yl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 38748758
(E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 16547585
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 17320606
(E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 82335553
(2-methyl-2,3-dihydroindol-1-yl)-(1,3-thiazol-5-yl)methanone
CID 110863849

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 16616333) is (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is Cc1nc(/C=C/C(=O)N2c3ccccc3CC2C)cs1.
What is the InChIKey of (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is DJGOFBYHXNWBSJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-11-9-13-5-3-4-6-15(13)18(11)16(19)8-7-14-10-20-12(2)17-14/h3-8,10-11H,9H2,1-2H3/b8-7+.
What are the key properties of (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 284.38 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 16616333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).