[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium

C26H33N2O2+ — CID 7103742

IUPAC[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium
SMILESCCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C26H32N2O2/c1-3-16-27(17-4-2)19-23(29)20-28-18-22(24-12-8-9-13-25(24)28)14-15-26(30)21-10-6-5-7-11-21/h5-15,18,23,29H,3-4,16-17,19-20H2,1-2H3/p+1/b15-14+/t23-/m1/s1
InChIKeyVMANASJNJCMQIT-WOOPDLCSSA-O
MW405.56 g/mol
LogP3.60
Rot. Bonds11

About [(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium

[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium (PubChem CID 7103742) has the molecular formula C26H33N2O2+ and a molecular weight of 405.56 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium
PubChem CID7103742
Molecular FormulaC26H33N2O2+
Molecular Weight405.56 g/mol
Exact Mass405.25
IUPAC Name[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium
SMILESCCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C26H32N2O2/c1-3-16-27(17-4-2)19-23(29)20-28-18-22(24-12-8-9-13-25(24)28)14-15-26(30)21-10-6-5-7-11-21/h5-15,18,23,29H,3-4,16-17,19-20H2,1-2H3/p+1/b15-14+/t23-/m1/s1
InChIKeyVMANASJNJCMQIT-WOOPDLCSSA-O
XLogP3.60
TPSA46.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.60
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

3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-phenylprop-2-en-1-one
CID 4889673
(E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
CID 7103766
(E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one
CID 46262219
butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium
CID 7103726
(E)-1-(4-ethoxyphenyl)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]prop-2-en-1-one
CID 46262224
3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 57360248
(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-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6011921
(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)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 34882734
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
(Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 92945486

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium?
The IUPAC name of [(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium (CID 7103742) is [(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium?
The canonical SMILES for [(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium is CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of [(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium?
The InChIKey is VMANASJNJCMQIT-WOOPDLCSSA-O. The full InChI is InChI=1S/C26H32N2O2/c1-3-16-27(17-4-2)19-23(29)20-28-18-22(24-12-8-9-13-25(24)28)14-15-26(30)21-10-6-5-7-11-21/h5-15,18,23,29H,3-4,16-17,19-20H2,1-2H3/p+1/b15-14+/t23-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium?
[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium has a molecular weight of 405.56 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium is sourced from PubChem (CID 7103742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).