(E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C20H19NO4 — CID 127049070

IUPAC(E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cccc3[nH]ccc23)cc(OC)c1OC
InChIInChI=1S/C20H19NO4/c1-23-18-11-14(12-19(24-2)20(18)25-3)17(22)8-7-13-5-4-6-16-15(13)9-10-21-16/h4-12,21H,1-3H3/b8-7+
InChIKeyNRWULFAUHWILHE-BQYQJAHWSA-N
MW337.38 g/mol
LogP4.09
Rot. Bonds6

About (E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 127049070) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID127049070
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cccc3[nH]ccc23)cc(OC)c1OC
InChIInChI=1S/C20H19NO4/c1-23-18-11-14(12-19(24-2)20(18)25-3)17(22)8-7-13-5-4-6-16-15(13)9-10-21-16/h4-12,21H,1-3H3/b8-7+
InChIKeyNRWULFAUHWILHE-BQYQJAHWSA-N
XLogP4.09
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one
CID 176830385
(E)-3-[2-(4-fluorophenyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118725330
(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6214037
1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one
CID 54238378
(E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155806632
3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
CID 46226880
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
(E)-3-(2-hydroxy-5-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 162624418
4-prop-1-enyl-1H-indole
CID 77378608
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole
CID 132505356
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 127049070) is (E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cccc3[nH]ccc23)cc(OC)c1OC.
What is the InChIKey of (E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NRWULFAUHWILHE-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H19NO4/c1-23-18-11-14(12-19(24-2)20(18)25-3)17(22)8-7-13-5-4-6-16-15(13)9-10-21-16/h4-12,21H,1-3H3/b8-7+.
What are the key properties of (E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 337.38 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 127049070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).