(E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one

C25H31N3O2+2 — CID 7551955

IUPAC(E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2cn(C[NH+]3CC[NH+](C)CC3)c3ccccc23)cc1
InChIInChI=1S/C25H29N3O2/c1-3-30-22-11-8-20(9-12-22)25(29)13-10-21-18-28(24-7-5-4-6-23(21)24)19-27-16-14-26(2)15-17-27/h4-13,18H,3,14-17,19H2,1-2H3/p+2/b13-10+
InChIKeyJUXHLKQLGSQYON-JLHYYAGUSA-P
MW405.54 g/mol
LogP1.31
Rot. Bonds7

About (E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one

(E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one (PubChem CID 7551955) has the molecular formula C25H31N3O2+2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one
PubChem CID7551955
Molecular FormulaC25H31N3O2+2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2cn(C[NH+]3CC[NH+](C)CC3)c3ccccc23)cc1
InChIInChI=1S/C25H29N3O2/c1-3-30-22-11-8-20(9-12-22)25(29)13-10-21-18-28(24-7-5-4-6-23(21)24)19-27-16-14-26(2)15-17-27/h4-13,18H,3,14-17,19H2,1-2H3/p+2/b13-10+
InChIKeyJUXHLKQLGSQYON-JLHYYAGUSA-P
XLogP1.31
TPSA40.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-ethoxyphenyl)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]prop-2-en-1-one
CID 46262224
1-(4-ethoxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 2880362
(E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
CID 7103766
(E)-1-(3,4-dimethoxyphenyl)-3-[1-(morpholin-4-ylmethyl)indol-3-yl]prop-2-en-1-one
CID 6224472
(E)-1-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 27818685
[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium
CID 7103742
(4E)-5-methyl-4-[[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]methylidene]-2-phenylpyrazol-3-one
CID 7316320
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
(Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 34882734
3-(2,5-difluorophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75890602
(E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one
CID 46262219
1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one
CID 70287765

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one (CID 7551955) is (E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one is CCOc1ccc(C(=O)/C=C/c2cn(C[NH+]3CC[NH+](C)CC3)c3ccccc23)cc1.
What is the InChIKey of (E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one?
The InChIKey is JUXHLKQLGSQYON-JLHYYAGUSA-P. The full InChI is InChI=1S/C25H29N3O2/c1-3-30-22-11-8-20(9-12-22)25(29)13-10-21-18-28(24-7-5-4-6-23(21)24)19-27-16-14-26(2)15-17-27/h4-13,18H,3,14-17,19H2,1-2H3/p+2/b13-10+.
What are the key properties of (E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one?
(E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one has a molecular weight of 405.54 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 7551955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).