3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one

C17H14BrNO — CID 5139349

IUPAC3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Br)c1)N1CCc2ccccc21
InChIInChI=1S/C17H14BrNO/c18-15-6-3-4-13(12-15)8-9-17(20)19-11-10-14-5-1-2-7-16(14)19/h1-9,12H,10-11H2
InChIKeyMOLIHBHXDOHTHG-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.05
Rot. Bonds2

About 3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one

3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one (PubChem CID 5139349) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
PubChem CID5139349
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Br)c1)N1CCc2ccccc21
InChIInChI=1S/C17H14BrNO/c18-15-6-3-4-13(12-15)8-9-17(20)19-11-10-14-5-1-2-7-16(14)19/h1-9,12H,10-11H2
InChIKeyMOLIHBHXDOHTHG-UHFFFAOYSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.05
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

(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808503
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 85460293
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 3334168
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 8852103
2-(3-bromophenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 100699588
2-(3-bromophenyl)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]acetamide
CID 112996350
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650782
3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 1178477
3-(2,3-dihydroindole-1-carbonyl)benzaldehyde
CID 90104032

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one (CID 5139349) is 3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one is O=C(C=Cc1cccc(Br)c1)N1CCc2ccccc21.
What is the InChIKey of 3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The InChIKey is MOLIHBHXDOHTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c18-15-6-3-4-13(12-15)8-9-17(20)19-11-10-14-5-1-2-7-16(14)19/h1-9,12H,10-11H2.
What are the key properties of 3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one has a molecular weight of 328.21 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 5139349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).