3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one

C36H37N3O2 — CID 42774922

IUPAC3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)CC(c2ccccc2)c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C36H37N3O2/c1-2-41-35-20-12-11-19-34(35)37-21-23-38(24-22-37)36(40)25-31(29-15-7-4-8-16-29)32-27-39(26-28-13-5-3-6-14-28)33-18-10-9-17-30(32)33/h3-20,27,31H,2,21-26H2,1H3
InChIKeyPYHXDTKMEYDNSH-UHFFFAOYSA-N
MW543.71 g/mol
LogP6.96
Rot. Bonds9

About 3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one

3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 42774922) has the molecular formula C36H37N3O2 and a molecular weight of 543.71 g/mol. Its IUPAC name is 3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID42774922
Molecular FormulaC36H37N3O2
Molecular Weight543.71 g/mol
Exact Mass543.29
IUPAC Name3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)CC(c2ccccc2)c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C36H37N3O2/c1-2-41-35-20-12-11-19-34(35)37-21-23-38(24-22-37)36(40)25-31(29-15-7-4-8-16-29)32-27-39(26-28-13-5-3-6-14-28)33-18-10-9-17-30(32)33/h3-20,27,31H,2,21-26H2,1H3
InChIKeyPYHXDTKMEYDNSH-UHFFFAOYSA-N
XLogP6.96
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
CID 42664832
3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 42774873
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 3546929
(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 93119876
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 98622895
(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93110563
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 98425724
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-phenylpropan-1-one
CID 42774287
3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 83274760
(3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one
CID 98443671
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046
methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate
CID 134944904

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one (CID 42774922) is 3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one is CCOc1ccccc1N1CCN(C(=O)CC(c2ccccc2)c2cn(Cc3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is PYHXDTKMEYDNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O2/c1-2-41-35-20-12-11-19-34(35)37-21-23-38(24-22-37)36(40)25-31(29-15-7-4-8-16-29)32-27-39(26-28-13-5-3-6-14-28)33-18-10-9-17-30(32)33/h3-20,27,31H,2,21-26H2,1H3.
What are the key properties of 3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one?
3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 543.71 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 42774922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).