3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one

C26H29N3O4 — CID 55810468

IUPAC3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1OC
InChIInChI=1S/C26H29N3O4/c1-3-33-23-10-8-19(16-24(23)32-2)9-11-25(30)28-12-14-29(15-13-28)26(31)17-20-18-27-22-7-5-4-6-21(20)22/h4-11,16,18,27H,3,12-15,17H2,1-2H3
InChIKeyPISRFSLBBKXTQK-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.50
Rot. Bonds7

About 3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one

3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 55810468) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID55810468
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1OC
InChIInChI=1S/C26H29N3O4/c1-3-33-23-10-8-19(16-24(23)32-2)9-11-25(30)28-12-14-29(15-13-28)26(31)17-20-18-27-22-7-5-4-6-21(20)22/h4-11,16,18,27H,3,12-15,17H2,1-2H3
InChIKeyPISRFSLBBKXTQK-UHFFFAOYSA-N
XLogP3.50
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.50
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

(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one
CID 162351641
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-(4-quinoxalin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 108763986
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763847
(E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one
CID 41268548
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 85460293

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one (CID 55810468) is 3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one is CCOc1ccc(C=CC(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PISRFSLBBKXTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-3-33-23-10-8-19(16-24(23)32-2)9-11-25(30)28-12-14-29(15-13-28)26(31)17-20-18-27-22-7-5-4-6-21(20)22/h4-11,16,18,27H,3,12-15,17H2,1-2H3.
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one?
3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 447.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55810468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).