(3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one

C33H37N3O — CID 93119880

IUPAC(3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCCn1cc([C@@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C33H37N3O/c1-3-35-25-31(29-13-7-8-14-32(29)35)30(28-17-15-26(2)16-18-28)24-33(37)36-22-20-34(21-23-36)19-9-12-27-10-5-4-6-11-27/h4-18,25,30H,3,19-24H2,1-2H3/b12-9+/t30-/m0/s1
InChIKeyIVLQYZYBAPAVMS-MIANJLSGSA-N
MW491.68 g/mol
LogP6.35
Rot. Bonds8

About (3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one

(3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (PubChem CID 93119880) has the molecular formula C33H37N3O and a molecular weight of 491.68 g/mol. Its IUPAC name is (3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
PubChem CID93119880
Molecular FormulaC33H37N3O
Molecular Weight491.68 g/mol
Exact Mass491.29
IUPAC Name(3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCCn1cc([C@@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C33H37N3O/c1-3-35-25-31(29-13-7-8-14-32(29)35)30(28-17-15-26(2)16-18-28)24-33(37)36-22-20-34(21-23-36)19-9-12-27-10-5-4-6-11-27/h4-18,25,30H,3,19-24H2,1-2H3/b12-9+/t30-/m0/s1
InChIKeyIVLQYZYBAPAVMS-MIANJLSGSA-N
XLogP6.35
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 42774763
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one
CID 83287566
(1-ethylindol-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 112798203
(3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 93122471
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 93114895
2-(4-methylphenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]acetamide
CID 112994575
4-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 55771645
N-[(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1-carboxamide
CID 3805958
(3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one
CID 98425726
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
N-[(4-methylphenyl)methyl]-2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108984831

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (CID 93119880) is (3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is CCn1cc([C@@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of (3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The InChIKey is IVLQYZYBAPAVMS-MIANJLSGSA-N. The full InChI is InChI=1S/C33H37N3O/c1-3-35-25-31(29-13-7-8-14-32(29)35)30(28-17-15-26(2)16-18-28)24-33(37)36-22-20-34(21-23-36)19-9-12-27-10-5-4-6-11-27/h4-18,25,30H,3,19-24H2,1-2H3/b12-9+/t30-/m0/s1.
What are the key properties of (3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
(3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one has a molecular weight of 491.68 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 93119880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).