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

C26H32N2O2 — CID 11835310

IUPAC(E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
SMILESCCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C26H32N2O2/c1-3-16-27(17-4-2)19-23(29)20-28-18-22(24-12-8-9-13-25(24)28)14-15-26(30)21-10-6-5-7-11-21/h5-15,18,23,29H,3-4,16-17,19-20H2,1-2H3/b15-14+
InChIKeyVMANASJNJCMQIT-CCEZHUSRSA-N
MW404.55 g/mol
LogP5.02
Rot. Bonds11

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

(E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one (PubChem CID 11835310) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
PubChem CID11835310
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name(E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
SMILESCCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C26H32N2O2/c1-3-16-27(17-4-2)19-23(29)20-28-18-22(24-12-8-9-13-25(24)28)14-15-26(30)21-10-6-5-7-11-21/h5-15,18,23,29H,3-4,16-17,19-20H2,1-2H3/b15-14+
InChIKeyVMANASJNJCMQIT-CCEZHUSRSA-N
XLogP5.02
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.02
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-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one (CID 11835310) is (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one is CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
The InChIKey is VMANASJNJCMQIT-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-3-16-27(17-4-2)19-23(29)20-28-18-22(24-12-8-9-13-25(24)28)14-15-26(30)21-10-6-5-7-11-21/h5-15,18,23,29H,3-4,16-17,19-20H2,1-2H3/b15-14+.
What are the key properties of (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one?
(E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one has a molecular weight of 404.55 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 11835310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).