1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C28H26FN3O2 — CID 55678779

IUPAC1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C28H26FN3O2/c29-23-12-10-21(11-13-23)18-27(33)30-14-16-31(17-15-30)28(34)25-20-32(19-22-6-2-1-3-7-22)26-9-5-4-8-24(25)26/h1-13,20H,14-19H2
InChIKeyOHKGEPSJVNDVIQ-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.36
Rot. Bonds5

About 1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 55678779) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID55678779
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Name1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C28H26FN3O2/c29-23-12-10-21(11-13-23)18-27(33)30-14-16-31(17-15-30)28(34)25-20-32(19-22-6-2-1-3-7-22)26-9-5-4-8-24(25)26/h1-13,20H,14-19H2
InChIKeyOHKGEPSJVNDVIQ-UHFFFAOYSA-N
XLogP4.36
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

(1-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404
(1-benzylindol-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 110883917
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
2-(4-fluorophenyl)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 108533899
2-[1-(1-benzylindole-3-carbonyl)piperidin-4-yl]acetic acid
CID 119177873
4-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]benzamide
CID 86969115
1-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 955251
2-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 35371198
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylindol-3-yl)methanone
CID 166240989
[1-[(4-fluorophenyl)methyl]indol-3-yl]-(furan-2-yl)methanone
CID 955151
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 55678779) is 1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is OHKGEPSJVNDVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c29-23-12-10-21(11-13-23)18-27(33)30-14-16-31(17-15-30)28(34)25-20-32(19-22-6-2-1-3-7-22)26-9-5-4-8-24(25)26/h1-13,20H,14-19H2.
What are the key properties of 1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 455.53 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 55678779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).