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

C20H19NO4 — CID 127049385

IUPAC(E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc3[nH]ccc3c2)cc(OC)c1OC
InChIInChI=1S/C20H19NO4/c1-23-18-11-15(12-19(24-2)20(18)25-3)17(22)7-5-13-4-6-16-14(10-13)8-9-21-16/h4-12,21H,1-3H3/b7-5+
InChIKeyYYBCBGKDMPSUIS-FNORWQNLSA-N
MW337.38 g/mol
LogP4.09
Rot. Bonds6

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

(E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 127049385) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID127049385
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc3[nH]ccc3c2)cc(OC)c1OC
InChIInChI=1S/C20H19NO4/c1-23-18-11-15(12-19(24-2)20(18)25-3)17(22)7-5-13-4-6-16-14(10-13)8-9-21-16/h4-12,21H,1-3H3/b7-5+
InChIKeyYYBCBGKDMPSUIS-FNORWQNLSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 127049385) is (E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc3[nH]ccc3c2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is YYBCBGKDMPSUIS-FNORWQNLSA-N. The full InChI is InChI=1S/C20H19NO4/c1-23-18-11-15(12-19(24-2)20(18)25-3)17(22)7-5-13-4-6-16-14(10-13)8-9-21-16/h4-12,21H,1-3H3/b7-5+.
What are the key properties of (E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(1H-indol-5-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-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 127049385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).