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

C22H23NO5 — CID 134148901

IUPAC(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc2[nH]c(C)c(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)c2c1
InChIInChI=1S/C22H23NO5/c1-13-16(17-12-15(25-2)6-8-18(17)23-13)7-9-19(24)14-10-20(26-3)22(28-5)21(11-14)27-4/h6-12,23H,1-5H3/b9-7+
InChIKeyREDAAFWQCMYFRM-VQHVLOKHSA-N
MW381.43 g/mol
LogP4.41
Rot. Bonds7

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

(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 134148901) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID134148901
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc2[nH]c(C)c(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)c2c1
InChIInChI=1S/C22H23NO5/c1-13-16(17-12-15(25-2)6-8-18(17)23-13)7-9-19(24)14-10-20(26-3)22(28-5)21(11-14)27-4/h6-12,23H,1-5H3/b9-7+
InChIKeyREDAAFWQCMYFRM-VQHVLOKHSA-N
XLogP4.41
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
(E)-3-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
CID 122388500
5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid
CID 118108330
(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 129187000
1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823
(E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 163359166
(E)-3-[2-(3-hydroxypropyl)-5-methoxy-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one
CID 118735508
3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4796353
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-3-(2-hydroxy-5-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 162624418

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 134148901) is (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc2[nH]c(C)c(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)c2c1.
What is the InChIKey of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is REDAAFWQCMYFRM-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13-16(17-12-15(25-2)6-8-18(17)23-13)7-9-19(24)14-10-20(26-3)22(28-5)21(11-14)27-4/h6-12,23H,1-5H3/b9-7+.
What are the key properties of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 381.43 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 134148901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).