3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one

C24H30N2O2S — CID 57360248

IUPAC3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCCCN(CCC)CC(O)Cn1cc(C=CC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C24H30N2O2S/c1-3-13-25(14-4-2)17-20(27)18-26-16-19(21-8-5-6-9-22(21)26)11-12-23(28)24-10-7-15-29-24/h5-12,15-16,20,27H,3-4,13-14,17-18H2,1-2H3
InChIKeyCSTHDURPBCRABU-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.08
Rot. Bonds11

About 3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one

3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 57360248) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID57360248
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCCCN(CCC)CC(O)Cn1cc(C=CC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C24H30N2O2S/c1-3-13-25(14-4-2)17-20(27)18-26-16-19(21-8-5-6-9-22(21)26)11-12-23(28)24-10-7-15-29-24/h5-12,15-16,20,27H,3-4,13-14,17-18H2,1-2H3
InChIKeyCSTHDURPBCRABU-UHFFFAOYSA-N
XLogP5.08
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.08
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

(E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 92669598
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
(E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one
CID 46262219
[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium
CID 7103742
(2S)-1-carbazol-9-yl-3-(dipropylamino)propan-2-ol
CID 726400
(E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
CID 7103766
3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-phenylprop-2-en-1-one
CID 4889673
(E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 44885765
(Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 139077299
(E)-3-(2-methylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 19544633

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 57360248) is 3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is CCCN(CCC)CC(O)Cn1cc(C=CC(=O)c2cccs2)c2ccccc21.
What is the InChIKey of 3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is CSTHDURPBCRABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-3-13-25(14-4-2)17-20(27)18-26-16-19(21-8-5-6-9-22(21)26)11-12-23(28)24-10-7-15-29-24/h5-12,15-16,20,27H,3-4,13-14,17-18H2,1-2H3.
What are the key properties of 3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 410.58 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 57360248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).