1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

C20H21NO3 — CID 85460293

IUPAC1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCc3ccccc32)cc1OC
InChIInChI=1S/C20H21NO3/c1-3-24-18-10-8-15(14-19(18)23-2)9-11-20(22)21-13-12-16-6-4-5-7-17(16)21/h4-11,14H,3,12-13H2,1-2H3
InChIKeyNIUYJMRVLCKYOO-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.70
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 85460293) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID85460293
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCc3ccccc32)cc1OC
InChIInChI=1S/C20H21NO3/c1-3-24-18-10-8-15(14-19(18)23-2)9-11-20(22)21-13-12-16-6-4-5-7-17(16)21/h4-11,14H,3,12-13H2,1-2H3
InChIKeyNIUYJMRVLCKYOO-UHFFFAOYSA-N
XLogP3.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.70
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

3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 1178477
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 3334168
(Z)-3-(3-amino-4-ethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 94760311
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 67087721
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3914095
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-(4-quinoxalin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 108763986
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726593
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 5139349
4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one
CID 162351641

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one (CID 85460293) is 1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one is CCOc1ccc(C=CC(=O)N2CCc3ccccc32)cc1OC.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is NIUYJMRVLCKYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-24-18-10-8-15(14-19(18)23-2)9-11-20(22)21-13-12-16-6-4-5-7-17(16)21/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 323.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 85460293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).