3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one

C19H17F2NO3 — CID 3334168

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCc3ccccc32)ccc1OC(F)F
InChIInChI=1S/C19H17F2NO3/c1-24-17-12-13(6-8-16(17)25-19(20)21)7-9-18(23)22-11-10-14-4-2-3-5-15(14)22/h2-9,12,19H,10-11H2,1H3
InChIKeyMPZQVPHZHIMESG-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.90
Rot. Bonds5

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one

3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one (PubChem CID 3334168) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
PubChem CID3334168
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCc3ccccc32)ccc1OC(F)F
InChIInChI=1S/C19H17F2NO3/c1-24-17-12-13(6-8-16(17)25-19(20)21)7-9-18(23)22-11-10-14-4-2-3-5-15(14)22/h2-9,12,19H,10-11H2,1H3
InChIKeyMPZQVPHZHIMESG-UHFFFAOYSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.90
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-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 85460293
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8713173
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726593
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 31309495
1-[4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55563524
2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 60581774
3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 1178477
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 67087721
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 78770360
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one (CID 3334168) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one is COc1cc(C=CC(=O)N2CCc3ccccc32)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The InChIKey is MPZQVPHZHIMESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO3/c1-24-17-12-13(6-8-16(17)25-19(20)21)7-9-18(23)22-11-10-14-4-2-3-5-15(14)22/h2-9,12,19H,10-11H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one has a molecular weight of 345.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 3334168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).