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

C24H28N2O2S — CID 11835308

IUPAC(E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1cccs1
InChIInChI=1S/C24H28N2O2S/c27-20(17-25-13-5-1-2-6-14-25)18-26-16-19(21-8-3-4-9-22(21)26)11-12-23(28)24-10-7-15-29-24/h3-4,7-12,15-16,20,27H,1-2,5-6,13-14,17-18H2/b12-11+
InChIKeyDKHMNEPZGQTSSO-VAWYXSNFSA-N
MW408.57 g/mol
LogP4.84
Rot. Bonds7

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

(E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 11835308) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is (E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID11835308
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name(E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1cccs1
InChIInChI=1S/C24H28N2O2S/c27-20(17-25-13-5-1-2-6-14-25)18-26-16-19(21-8-3-4-9-22(21)26)11-12-23(28)24-10-7-15-29-24/h3-4,7-12,15-16,20,27H,1-2,5-6,13-14,17-18H2/b12-11+
InChIKeyDKHMNEPZGQTSSO-VAWYXSNFSA-N
XLogP4.84
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.84
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-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 11835308) is (E)-3-[1-[3-(azepan-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-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1cccs1.
What is the InChIKey of (E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is DKHMNEPZGQTSSO-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H28N2O2S/c27-20(17-25-13-5-1-2-6-14-25)18-26-16-19(21-8-3-4-9-22(21)26)11-12-23(28)24-10-7-15-29-24/h3-4,7-12,15-16,20,27H,1-2,5-6,13-14,17-18H2/b12-11+.
What are the key properties of (E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 408.57 g/mol, XLogP of 4.84, 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-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 11835308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).