(E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one

C20H20N2O — CID 11833647

IUPAC(E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one
SMILESCC(=O)/C=C(/NCCc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C20H20N2O/c1-15(23)13-20(16-7-3-2-4-8-16)21-12-11-17-14-22-19-10-6-5-9-18(17)19/h2-10,13-14,21-22H,11-12H2,1H3/b20-13+
InChIKeyYWZNWGLYFZNRQZ-DEDYPNTBSA-N
MW304.39 g/mol
LogP3.93
Rot. Bonds6

About (E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one

(E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one (PubChem CID 11833647) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one
PubChem CID11833647
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one
SMILESCC(=O)/C=C(/NCCc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C20H20N2O/c1-15(23)13-20(16-7-3-2-4-8-16)21-12-11-17-14-22-19-10-6-5-9-18(17)19/h2-10,13-14,21-22H,11-12H2,1H3/b20-13+
InChIKeyYWZNWGLYFZNRQZ-DEDYPNTBSA-N
XLogP3.93
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
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CID 91330877
2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]-2-phenylacetamide
CID 6822271
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]benzamide
CID 4144351
(E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide
CID 110615155
(E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)
CID 172871952
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496413
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
1-(2-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 110894130
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
3-bromo-2-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 100943042
2-[2-(1H-indol-3-yl)ethylamino]-N-(2-phenylethyl)acetamide
CID 108999978

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one (CID 11833647) is (E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one is CC(=O)/C=C(/NCCc1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of (E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one?
The InChIKey is YWZNWGLYFZNRQZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C20H20N2O/c1-15(23)13-20(16-7-3-2-4-8-16)21-12-11-17-14-22-19-10-6-5-9-18(17)19/h2-10,13-14,21-22H,11-12H2,1H3/b20-13+.
What are the key properties of (E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one?
(E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one has a molecular weight of 304.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 11833647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).