1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one

C29H30FN3O — CID 4273313

IUPAC1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
SMILESCn1cc(C(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C29H30FN3O/c1-31-21-27(25-9-5-6-10-28(25)31)26(23-11-13-24(30)14-12-23)19-29(34)33-17-15-32(16-18-33)20-22-7-3-2-4-8-22/h2-14,21,26H,15-20H2,1H3
InChIKeyUAURXBOVCLVBQC-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.18
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one

1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one (PubChem CID 4273313) has the molecular formula C29H30FN3O and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
PubChem CID4273313
Molecular FormulaC29H30FN3O
Molecular Weight455.58 g/mol
Exact Mass455.24
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
SMILESCn1cc(C(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C29H30FN3O/c1-31-21-27(25-9-5-6-10-28(25)31)26(23-11-13-24(30)14-12-23)19-29(34)33-17-15-32(16-18-33)20-22-7-3-2-4-8-22/h2-14,21,26H,15-20H2,1H3
InChIKeyUAURXBOVCLVBQC-UHFFFAOYSA-N
XLogP5.18
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4535918
(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93110563
3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 42774763
(3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 93122576
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-phenylpropan-1-one
CID 42774287
(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 93114895
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 93299379
N-butan-2-yl-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
CID 42776899
(3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 93122600
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(1-methylindol-3-yl)-3-phenylpropan-1-one
CID 42774748
3-(4-methoxy-3-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285650
(3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
CID 93122206

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one (CID 4273313) is 1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one is Cn1cc(C(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one?
The InChIKey is UAURXBOVCLVBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O/c1-31-21-27(25-9-5-6-10-28(25)31)26(23-11-13-24(30)14-12-23)19-29(34)33-17-15-32(16-18-33)20-22-7-3-2-4-8-22/h2-14,21,26H,15-20H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one has a molecular weight of 455.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one is sourced from PubChem (CID 4273313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).