3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide

C21H20N2O6 — CID 76533606

IUPAC3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCC(=O)c2c[nH]c3ccc(O)cc23)cc(OC)c1O
InChIInChI=1S/C21H20N2O6/c1-28-18-7-12(8-19(29-2)21(18)27)3-6-20(26)23-11-17(25)15-10-22-16-5-4-13(24)9-14(15)16/h3-10,22,24,27H,11H2,1-2H3,(H,23,26)
InChIKeyQAOPXDWEBPYEBK-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.61
Rot. Bonds7

About 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide

3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide (PubChem CID 76533606) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide
PubChem CID76533606
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCC(=O)c2c[nH]c3ccc(O)cc23)cc(OC)c1O
InChIInChI=1S/C21H20N2O6/c1-28-18-7-12(8-19(29-2)21(18)27)3-6-20(26)23-11-17(25)15-10-22-16-5-4-13(24)9-14(15)16/h3-10,22,24,27H,11H2,1-2H3,(H,23,26)
InChIKeyQAOPXDWEBPYEBK-UHFFFAOYSA-N
XLogP2.61
TPSA120.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 51351495
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 78873903
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide
CID 5321824
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941
3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 20979893
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 91086131
(E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 100917623
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(E)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11165109
[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 11530966
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide?
The IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide (CID 76533606) is 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide is COc1cc(C=CC(=O)NCC(=O)c2c[nH]c3ccc(O)cc23)cc(OC)c1O.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide?
The InChIKey is QAOPXDWEBPYEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-28-18-7-12(8-19(29-2)21(18)27)3-6-20(26)23-11-17(25)15-10-22-16-5-4-13(24)9-14(15)16/h3-10,22,24,27H,11H2,1-2H3,(H,23,26).
What are the key properties of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide?
3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide has a molecular weight of 396.40 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 76533606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).