1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one

C29H34N4O — CID 143444481

IUPAC1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one
SMILESC=C/C=C(\C=C)CN1CCN(C(=O)C(Cc2ccccc2)NCc2ccc3[nH]ccc3c2)CC1
InChIInChI=1S/C29H34N4O/c1-3-8-23(4-2)22-32-15-17-33(18-16-32)29(34)28(20-24-9-6-5-7-10-24)31-21-25-11-12-27-26(19-25)13-14-30-27/h3-14,19,28,30-31H,1-2,15-18,20-22H2/b23-8+
InChIKeyMYCGXQQEJVGLPB-LIMNOBDPSA-N
MW454.62 g/mol
LogP4.31
Rot. Bonds10

About 1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one

1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one (PubChem CID 143444481) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one
PubChem CID143444481
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one
SMILESC=C/C=C(\C=C)CN1CCN(C(=O)C(Cc2ccccc2)NCc2ccc3[nH]ccc3c2)CC1
InChIInChI=1S/C29H34N4O/c1-3-8-23(4-2)22-32-15-17-33(18-16-32)29(34)28(20-24-9-6-5-7-10-24)31-21-25-11-12-27-26(19-25)13-14-30-27/h3-14,19,28,30-31H,1-2,15-18,20-22H2/b23-8+
InChIKeyMYCGXQQEJVGLPB-LIMNOBDPSA-N
XLogP4.31
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 143444454
(2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane
CID 143444439
(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 161335825
N-(1H-indol-5-ylmethyl)-1-phenylpropan-2-amine
CID 102910859
(2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one
CID 67385330
(2S)-2-[(4-methoxyphenyl)methylamino]-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 770236
(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one
CID 59808312
1-(1H-indol-5-ylmethyl)-3-(3-phenylpropyl)urea
CID 118398454
N-[1-(1H-indol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 75605520
(2S)-2-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-3-(1H-indol-5-yl)propanoic acid
CID 71510444
[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid
CID 155024982
N-[1-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46512979

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one (CID 143444481) is 1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one is C=C/C=C(\C=C)CN1CCN(C(=O)C(Cc2ccccc2)NCc2ccc3[nH]ccc3c2)CC1.
What is the InChIKey of 1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one?
The InChIKey is MYCGXQQEJVGLPB-LIMNOBDPSA-N. The full InChI is InChI=1S/C29H34N4O/c1-3-8-23(4-2)22-32-15-17-33(18-16-32)29(34)28(20-24-9-6-5-7-10-24)31-21-25-11-12-27-26(19-25)13-14-30-27/h3-14,19,28,30-31H,1-2,15-18,20-22H2/b23-8+.
What are the key properties of 1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one?
1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one has a molecular weight of 454.62 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one is sourced from PubChem (CID 143444481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).