(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one

C17H17NO2 — CID 42885157

IUPAC(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2c3ccccc3CC2C)o1
InChIInChI=1S/C17H17NO2/c1-12-11-14-5-3-4-6-16(14)18(12)17(19)10-9-15-8-7-13(2)20-15/h3-10,12H,11H2,1-2H3/b10-9+
InChIKeyAJINEUORKFWSTM-MDZDMXLPSA-N
MW267.33 g/mol
LogP3.58
Rot. Bonds2

About (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one

(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 42885157) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID42885157
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2c3ccccc3CC2C)o1
InChIInChI=1S/C17H17NO2/c1-12-11-14-5-3-4-6-16(14)18(12)17(19)10-9-15-8-7-13(2)20-15/h3-10,12H,11H2,1-2H3/b10-9+
InChIKeyAJINEUORKFWSTM-MDZDMXLPSA-N
XLogP3.58
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 8760930
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 16616333
N-[4-[(E)-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 46533623
(2,5-dimethylfuran-3-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 24655561
(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
3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 4198718
[(2S)-2-methyl-2,3-dihydroindol-1-yl]-(2-methylfuran-3-yl)methanone
CID 35523959
(E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 8850781
4,6-dimethyl-5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyran-2-one
CID 110699372
(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 42885157) is (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2c3ccccc3CC2C)o1.
What is the InChIKey of (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is AJINEUORKFWSTM-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12-11-14-5-3-4-6-16(14)18(12)17(19)10-9-15-8-7-13(2)20-15/h3-10,12H,11H2,1-2H3/b10-9+.
What are the key properties of (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 267.33 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 42885157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).