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

C18H15ClFNO — CID 16547585

IUPAC(E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESCC1Cc2ccccc2N1C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H15ClFNO/c1-12-10-14-4-2-3-5-17(14)21(12)18(22)9-7-13-6-8-16(20)15(19)11-13/h2-9,11-12H,10H2,1H3/b9-7+
InChIKeyQHIBRWGIDOOGOH-VQHVLOKHSA-N
MW315.78 g/mol
LogP4.47
Rot. Bonds2

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

(E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one (PubChem CID 16547585) has the molecular formula C18H15ClFNO and a molecular weight of 315.78 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
PubChem CID16547585
Molecular FormulaC18H15ClFNO
Molecular Weight315.78 g/mol
Exact Mass315.08
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESCC1Cc2ccccc2N1C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H15ClFNO/c1-12-10-14-4-2-3-5-17(14)21(12)18(22)9-7-13-6-8-16(20)15(19)11-13/h2-9,11-12H,10H2,1H3/b9-7+
InChIKeyQHIBRWGIDOOGOH-VQHVLOKHSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 46533623
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 17320606
2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7751253
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868061
(2,5-dichlorophenyl)-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 29176451
2-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 41066115
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 42885157
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7874094
3-(2,4-dichlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 100607219
N-(2,4-dichlorophenyl)-2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoacetamide
CID 108502910
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619953

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one (CID 16547585) is (E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one is CC1Cc2ccccc2N1C(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The InChIKey is QHIBRWGIDOOGOH-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H15ClFNO/c1-12-10-14-4-2-3-5-17(14)21(12)18(22)9-7-13-6-8-16(20)15(19)11-13/h2-9,11-12H,10H2,1H3/b9-7+.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?
(E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one has a molecular weight of 315.78 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 16547585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).