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

C18H16N2O3 — CID 17320606

IUPAC(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCC1Cc2ccccc2N1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O3/c1-13-11-15-6-2-3-8-17(15)19(13)18(21)10-9-14-5-4-7-16(12-14)20(22)23/h2-10,12-13H,11H2,1H3/b10-9+
InChIKeyANLCHONWBKEKHC-MDZDMXLPSA-N
MW308.34 g/mol
LogP3.59
Rot. Bonds3

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

(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 17320606) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID17320606
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCC1Cc2ccccc2N1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O3/c1-13-11-15-6-2-3-8-17(15)19(13)18(21)10-9-14-5-4-7-16(12-14)20(22)23/h2-10,12-13H,11H2,1H3/b10-9+
InChIKeyANLCHONWBKEKHC-MDZDMXLPSA-N
XLogP3.59
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 903270
(E)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 903272
N-[4-[(E)-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 46533623
(E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 16547585
1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77052210
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852595
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide
CID 178187554
2-methyl-N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2944621
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 42885157
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 35414080
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 17320606) is (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one is CC1Cc2ccccc2N1C(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is ANLCHONWBKEKHC-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-13-11-15-6-2-3-8-17(15)19(13)18(21)10-9-14-5-4-7-16(12-14)20(22)23/h2-10,12-13H,11H2,1H3/b10-9+.
What are the key properties of (E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 308.34 g/mol, XLogP of 3.59, 3 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-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 17320606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).