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

C24H30N2O2S — CID 11835305

IUPAC(E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCCCN(CCC)CC(O)Cn1cc(/C=C/C(=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/b12-11+
InChIKeyCSTHDURPBCRABU-VAWYXSNFSA-N
MW410.58 g/mol
LogP5.08
Rot. Bonds11

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

(E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 11835305) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID11835305
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name(E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCCCN(CCC)CC(O)Cn1cc(/C=C/C(=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/b12-11+
InChIKeyCSTHDURPBCRABU-VAWYXSNFSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 11835305) is (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21.
What is the InChIKey of (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is CSTHDURPBCRABU-VAWYXSNFSA-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/b12-11+.
What are the key properties of (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-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 (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 11835305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).