(E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one

C28H36N2O2 — CID 11835312

IUPAC(E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
SMILESCCCCN(CCCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H36N2O2/c1-3-5-18-29(19-6-4-2)21-25(31)22-30-20-24(26-14-10-11-15-27(26)30)16-17-28(32)23-12-8-7-9-13-23/h7-17,20,25,31H,3-6,18-19,21-22H2,1-2H3/b17-16+
InChIKeySDZIJGBMMXHWRM-WUKNDPDISA-N
MW432.61 g/mol
LogP5.80
Rot. Bonds13

About (E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one

(E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one (PubChem CID 11835312) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
PubChem CID11835312
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name(E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
SMILESCCCCN(CCCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H36N2O2/c1-3-5-18-29(19-6-4-2)21-25(31)22-30-20-24(26-14-10-11-15-27(26)30)16-17-28(32)23-12-8-7-9-13-23/h7-17,20,25,31H,3-6,18-19,21-22H2,1-2H3/b17-16+
InChIKeySDZIJGBMMXHWRM-WUKNDPDISA-N
XLogP5.80
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one (CID 11835312) is (E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one is CCCCN(CCCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of (E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
The InChIKey is SDZIJGBMMXHWRM-WUKNDPDISA-N. The full InChI is InChI=1S/C28H36N2O2/c1-3-5-18-29(19-6-4-2)21-25(31)22-30-20-24(26-14-10-11-15-27(26)30)16-17-28(32)23-12-8-7-9-13-23/h7-17,20,25,31H,3-6,18-19,21-22H2,1-2H3/b17-16+.
What are the key properties of (E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
(E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one has a molecular weight of 432.61 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-(dibutylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 11835312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).