3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one

C26H31N3O4 — CID 174284864

IUPAC3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1cccc(N2CCN(C(=O)CCc3cc(OC)c(OC)cc3-n3cccc3)CC2)c1
InChIInChI=1S/C26H31N3O4/c1-31-22-8-6-7-21(18-22)27-13-15-29(16-14-27)26(30)10-9-20-17-24(32-2)25(33-3)19-23(20)28-11-4-5-12-28/h4-8,11-12,17-19H,9-10,13-16H2,1-3H3
InChIKeyZUJLEORKRXRLLJ-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.78
Rot. Bonds8

About 3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one

3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 174284864) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID174284864
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1cccc(N2CCN(C(=O)CCc3cc(OC)c(OC)cc3-n3cccc3)CC2)c1
InChIInChI=1S/C26H31N3O4/c1-31-22-8-6-7-21(18-22)27-13-15-29(16-14-27)26(30)10-9-20-17-24(32-2)25(33-3)19-23(20)28-11-4-5-12-28/h4-8,11-12,17-19H,9-10,13-16H2,1-3H3
InChIKeyZUJLEORKRXRLLJ-UHFFFAOYSA-N
XLogP3.78
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
3-(4-methoxyphenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
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3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
3-(3-chloro-4-methylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
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CID 34318339
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
3-(2,6-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 100789580
(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
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1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
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1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
CID 46343081
3-(1-ethylindol-6-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 50847816
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 174284864) is 3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1cccc(N2CCN(C(=O)CCc3cc(OC)c(OC)cc3-n3cccc3)CC2)c1.
What is the InChIKey of 3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZUJLEORKRXRLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-31-22-8-6-7-21(18-22)27-13-15-29(16-14-27)26(30)10-9-20-17-24(32-2)25(33-3)19-23(20)28-11-4-5-12-28/h4-8,11-12,17-19H,9-10,13-16H2,1-3H3.
What are the key properties of 3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 449.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 174284864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).