(E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one

C26H34N2O2S — CID 92669598

IUPAC(E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCC(C)CN(CC(C)C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C26H34N2O2S/c1-19(2)14-27(15-20(3)4)17-22(29)18-28-16-21(23-8-5-6-9-24(23)28)11-12-25(30)26-10-7-13-31-26/h5-13,16,19-20,22,29H,14-15,17-18H2,1-4H3/b12-11+/t22-/m1/s1
InChIKeyQTMRIMFELBWHMJ-VDZCTEQFSA-N
MW438.64 g/mol
LogP5.57
Rot. Bonds11

About (E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one

(E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 92669598) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is (E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID92669598
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name(E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCC(C)CN(CC(C)C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C26H34N2O2S/c1-19(2)14-27(15-20(3)4)17-22(29)18-28-16-21(23-8-5-6-9-24(23)28)11-12-25(30)26-10-7-13-31-26/h5-13,16,19-20,22,29H,14-15,17-18H2,1-4H3/b12-11+/t22-/m1/s1
InChIKeyQTMRIMFELBWHMJ-VDZCTEQFSA-N
XLogP5.57
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 55.57
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-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 57360248
(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
(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-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 3346912
[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium
CID 7103742
(E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
CID 7103766
3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole
CID 90364350
3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-phenylprop-2-en-1-one
CID 4889673
(E)-3-(2-methylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 19544633
(E)-3-(2-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 5387158
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-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 92669598) is (E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is CC(C)CN(CC(C)C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21.
What is the InChIKey of (E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is QTMRIMFELBWHMJ-VDZCTEQFSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-19(2)14-27(15-20(3)4)17-22(29)18-28-16-21(23-8-5-6-9-24(23)28)11-12-25(30)26-10-7-13-31-26/h5-13,16,19-20,22,29H,14-15,17-18H2,1-4H3/b12-11+/t22-/m1/s1.
What are the key properties of (E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 438.64 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 92669598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).