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

C26H30N2O2 — CID 11835314

IUPAC(E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1ccccc1
InChIInChI=1S/C26H30N2O2/c29-23(19-27-16-8-1-2-9-17-27)20-28-18-22(24-12-6-7-13-25(24)28)14-15-26(30)21-10-4-3-5-11-21/h3-7,10-15,18,23,29H,1-2,8-9,16-17,19-20H2/b15-14+
InChIKeyISHIIOXYAYRKQF-CCEZHUSRSA-N
MW402.54 g/mol
LogP4.77
Rot. Bonds7

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

(E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one (PubChem CID 11835314) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
PubChem CID11835314
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name(E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1ccccc1
InChIInChI=1S/C26H30N2O2/c29-23(19-27-16-8-1-2-9-17-27)20-28-18-22(24-12-6-7-13-25(24)28)14-15-26(30)21-10-4-3-5-11-21/h3-7,10-15,18,23,29H,1-2,8-9,16-17,19-20H2/b15-14+
InChIKeyISHIIOXYAYRKQF-CCEZHUSRSA-N
XLogP4.77
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.77
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-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one (CID 11835314) is (E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1ccccc1.
What is the InChIKey of (E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
The InChIKey is ISHIIOXYAYRKQF-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H30N2O2/c29-23(19-27-16-8-1-2-9-17-27)20-28-18-22(24-12-6-7-13-25(24)28)14-15-26(30)21-10-4-3-5-11-21/h3-7,10-15,18,23,29H,1-2,8-9,16-17,19-20H2/b15-14+.
What are the key properties of (E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
(E)-3-[1-[3-(azepan-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one has a molecular weight of 402.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylprop-2-en-1-one is sourced from PubChem (CID 11835314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).