1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone

C31H33N3O4 — CID 41133403

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone
SMILESCOc1cc(Cn2cc(CC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)c3ccccc32)cc(OC)c1
InChIInChI=1S/C31H33N3O4/c1-22(35)24-8-10-26(11-9-24)32-12-14-33(15-13-32)31(36)18-25-21-34(30-7-5-4-6-29(25)30)20-23-16-27(37-2)19-28(17-23)38-3/h4-11,16-17,19,21H,12-15,18,20H2,1-3H3
InChIKeyOAVRCTCVMYPRJR-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.80
Rot. Bonds8

About 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone (PubChem CID 41133403) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone
PubChem CID41133403
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone
SMILESCOc1cc(Cn2cc(CC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)c3ccccc32)cc(OC)c1
InChIInChI=1S/C31H33N3O4/c1-22(35)24-8-10-26(11-9-24)32-12-14-33(15-13-32)31(36)18-25-21-34(30-7-5-4-6-29(25)30)20-23-16-27(37-2)19-28(17-23)38-3/h4-11,16-17,19,21H,12-15,18,20H2,1-3H3
InChIKeyOAVRCTCVMYPRJR-UHFFFAOYSA-N
XLogP4.80
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone with MolForge

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Related Compounds

2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 16827128
2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-propylacetamide
CID 41109158
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 86874234
ethyl 4-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]acetyl]piperazine-1-carboxylate
CID 41108922
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-1-morpholin-4-ylethanone
CID 25031483
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione
CID 24891905
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 98622895
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467
methyl 1-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]acetyl]piperidine-4-carboxylate
CID 41108918

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone (CID 41133403) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone is COc1cc(Cn2cc(CC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)c3ccccc32)cc(OC)c1.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone?
The InChIKey is OAVRCTCVMYPRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-22(35)24-8-10-26(11-9-24)32-12-14-33(15-13-32)31(36)18-25-21-34(30-7-5-4-6-29(25)30)20-23-16-27(37-2)19-28(17-23)38-3/h4-11,16-17,19,21H,12-15,18,20H2,1-3H3.
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone?
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone has a molecular weight of 511.62 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone is sourced from PubChem (CID 41133403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).