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

C23H28N2O2S — CID 11835306

IUPAC(E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C23H28N2O2S/c1-3-4-13-24(2)16-19(26)17-25-15-18(20-8-5-6-9-21(20)25)11-12-22(27)23-10-7-14-28-23/h5-12,14-15,19,26H,3-4,13,16-17H2,1-2H3/b12-11+
InChIKeySALBKFMJBBCCIC-VAWYXSNFSA-N
MW396.56 g/mol
LogP4.69
Rot. Bonds10

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

(E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 11835306) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID11835306
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name(E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C23H28N2O2S/c1-3-4-13-24(2)16-19(26)17-25-15-18(20-8-5-6-9-21(20)25)11-12-22(27)23-10-7-14-28-23/h5-12,14-15,19,26H,3-4,13,16-17H2,1-2H3/b12-11+
InChIKeySALBKFMJBBCCIC-VAWYXSNFSA-N
XLogP4.69
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.69
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-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 11835306) is (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is CCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21.
What is the InChIKey of (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is SALBKFMJBBCCIC-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-3-4-13-24(2)16-19(26)17-25-15-18(20-8-5-6-9-21(20)25)11-12-22(27)23-10-7-14-28-23/h5-12,14-15,19,26H,3-4,13,16-17H2,1-2H3/b12-11+.
What are the key properties of (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 396.56 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-[butyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 11835306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).