(E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one

C26H31N2O2+ — CID 7103766

IUPAC(E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(C[C@@H](O)C[NH+]2CCCCCC2)c2ccccc12)c1ccccc1
InChIInChI=1S/C26H30N2O2/c29-23(19-27-16-8-1-2-9-17-27)20-28-18-22(24-12-6-7-13-25(24)28)14-15-26(30)21-10-4-3-5-11-21/h3-7,10-15,18,23,29H,1-2,8-9,16-17,19-20H2/p+1/b15-14+/t23-/m0/s1
InChIKeyISHIIOXYAYRKQF-NSFRLNINSA-O
MW403.55 g/mol
LogP3.36
Rot. Bonds7

About (E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one

(E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one (PubChem CID 7103766) has the molecular formula C26H31N2O2+ and a molecular weight of 403.55 g/mol. Its IUPAC name is (E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
PubChem CID7103766
Molecular FormulaC26H31N2O2+
Molecular Weight403.55 g/mol
Exact Mass403.24
IUPAC Name(E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(C[C@@H](O)C[NH+]2CCCCCC2)c2ccccc12)c1ccccc1
InChIInChI=1S/C26H30N2O2/c29-23(19-27-16-8-1-2-9-17-27)20-28-18-22(24-12-6-7-13-25(24)28)14-15-26(30)21-10-4-3-5-11-21/h3-7,10-15,18,23,29H,1-2,8-9,16-17,19-20H2/p+1/b15-14+/t23-/m0/s1
InChIKeyISHIIOXYAYRKQF-NSFRLNINSA-O
XLogP3.36
TPSA46.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-phenylprop-2-en-1-one
CID 4889673
[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium
CID 7103742
(E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one
CID 46262219
(E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one
CID 7551955
(E)-1-(4-ethoxyphenyl)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]prop-2-en-1-one
CID 46262224
(E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 92669598
(E)-3-[1-[2-hydroxy-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 6223387
(Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 92945486
3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 57360248
butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium
CID 7103726
(E)-3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6011921
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one (CID 7103766) is (E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1cn(C[C@@H](O)C[NH+]2CCCCCC2)c2ccccc12)c1ccccc1.
What is the InChIKey of (E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
The InChIKey is ISHIIOXYAYRKQF-NSFRLNINSA-O. The full InChI is InChI=1S/C26H30N2O2/c29-23(19-27-16-8-1-2-9-17-27)20-28-18-22(24-12-6-7-13-25(24)28)14-15-26(30)21-10-4-3-5-11-21/h3-7,10-15,18,23,29H,1-2,8-9,16-17,19-20H2/p+1/b15-14+/t23-/m0/s1.
What are the key properties of (E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
(E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one has a molecular weight of 403.55 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 7103766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).