(E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H23NO5 — CID 172907368

IUPAC(E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCc3cccc(OC)c32)cc(OC)c1OC
InChIInChI=1S/C21H23NO5/c1-24-16-7-5-6-15-10-11-22(20(15)16)19(23)9-8-14-12-17(25-2)21(27-4)18(13-14)26-3/h5-9,12-13H,10-11H2,1-4H3/b9-8+
InChIKeyOOMYYDQQNZBCTO-CMDGGOBGSA-N
MW369.42 g/mol
LogP3.32
Rot. Bonds6

About (E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 172907368) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID172907368
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCc3cccc(OC)c32)cc(OC)c1OC
InChIInChI=1S/C21H23NO5/c1-24-16-7-5-6-15-10-11-22(20(15)16)19(23)9-8-14-12-17(25-2)21(27-4)18(13-14)26-3/h5-9,12-13H,10-11H2,1-4H3/b9-8+
InChIKeyOOMYYDQQNZBCTO-CMDGGOBGSA-N
XLogP3.32
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(7-methoxy-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 138549870
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3914095
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795114
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795178
(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7097303
(3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
CID 155559621
2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 60581774
1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 85460293
(E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one
CID 6227120

Frequently Asked Questions

What is the IUPAC name of (E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 172907368) is (E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCc3cccc(OC)c32)cc(OC)c1OC.
What is the InChIKey of (E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is OOMYYDQQNZBCTO-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H23NO5/c1-24-16-7-5-6-15-10-11-22(20(15)16)19(23)9-8-14-12-17(25-2)21(27-4)18(13-14)26-3/h5-9,12-13H,10-11H2,1-4H3/b9-8+.
What are the key properties of (E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 369.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 172907368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).