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

C26H24N2O2S — CID 11835309

IUPAC(E)-3-[1-[3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(CC(O)CN2CCc3ccccc32)c2ccccc12)c1cccs1
InChIInChI=1S/C26H24N2O2S/c29-21(17-27-14-13-19-6-1-3-8-23(19)27)18-28-16-20(22-7-2-4-9-24(22)28)11-12-25(30)26-10-5-15-31-26/h1-12,15-16,21,29H,13-14,17-18H2/b12-11+
InChIKeyLVUSTTLJPLEOCA-VAWYXSNFSA-N
MW428.56 g/mol
LogP5.02
Rot. Bonds7

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

(E)-3-[1-[3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 11835309) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is (E)-3-[1-[3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID11835309
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name(E)-3-[1-[3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(CC(O)CN2CCc3ccccc32)c2ccccc12)c1cccs1
InChIInChI=1S/C26H24N2O2S/c29-21(17-27-14-13-19-6-1-3-8-23(19)27)18-28-16-20(22-7-2-4-9-24(22)28)11-12-25(30)26-10-5-15-31-26/h1-12,15-16,21,29H,13-14,17-18H2/b12-11+
InChIKeyLVUSTTLJPLEOCA-VAWYXSNFSA-N
XLogP5.02
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.02
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-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-[3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 11835309) is (E)-3-[1-[3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cn(CC(O)CN2CCc3ccccc32)c2ccccc12)c1cccs1.
What is the InChIKey of (E)-3-[1-[3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is LVUSTTLJPLEOCA-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H24N2O2S/c29-21(17-27-14-13-19-6-1-3-8-23(19)27)18-28-16-20(22-7-2-4-9-24(22)28)11-12-25(30)26-10-5-15-31-26/h1-12,15-16,21,29H,13-14,17-18H2/b12-11+.
What are the key properties of (E)-3-[1-[3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[1-[3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 428.56 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-(2,3-dihydroindol-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 11835309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).