3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one

C36H37N3O2 — CID 42774873

IUPAC3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CC(Cc2ccccc2)c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C36H37N3O2/c1-41-35-19-11-10-18-34(35)37-20-22-38(23-21-37)36(40)25-30(24-28-12-4-2-5-13-28)32-27-39(26-29-14-6-3-7-15-29)33-17-9-8-16-31(32)33/h2-19,27,30H,20-26H2,1H3
InChIKeyAIMQMXVUPGVUEK-UHFFFAOYSA-N
MW543.71 g/mol
LogP6.76
Rot. Bonds9

About 3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one

3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one (PubChem CID 42774873) 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-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one
PubChem CID42774873
Molecular FormulaC36H37N3O2
Molecular Weight543.71 g/mol
Exact Mass543.29
IUPAC Name3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CC(Cc2ccccc2)c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C36H37N3O2/c1-41-35-19-11-10-18-34(35)37-20-22-38(23-21-37)36(40)25-30(24-28-12-4-2-5-13-28)32-27-39(26-29-14-6-3-7-15-29)33-17-9-8-16-31(32)33/h2-19,27,30H,20-26H2,1H3
InChIKeyAIMQMXVUPGVUEK-UHFFFAOYSA-N
XLogP6.76
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 ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 42774922
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
2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 16827128
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)-N-ethoxy-4-phenylbutanamide
CID 42777985
N-benzyl-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenylbutanamide
CID 83285109
(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 93122466
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952615
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
(3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 98443665

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one (CID 42774873) is 3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one is COc1ccccc1N1CCN(C(=O)CC(Cc2ccccc2)c2cn(Cc3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one?
The InChIKey is AIMQMXVUPGVUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O2/c1-41-35-19-11-10-18-34(35)37-20-22-38(23-21-37)36(40)25-30(24-28-12-4-2-5-13-28)32-27-39(26-29-14-6-3-7-15-29)33-17-9-8-16-31(32)33/h2-19,27,30H,20-26H2,1H3.
What are the key properties of 3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one?
3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one has a molecular weight of 543.71 g/mol, XLogP of 6.76, 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-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 42774873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).