3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one

C29H30FN3O — CID 4535918

IUPAC3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1N1CCN(C(=O)CC(c2ccc(F)cc2)c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C29H30FN3O/c1-21-7-3-5-9-27(21)32-15-17-33(18-16-32)29(34)19-25(22-11-13-23(30)14-12-22)26-20-31(2)28-10-6-4-8-24(26)28/h3-14,20,25H,15-19H2,1-2H3
InChIKeyWUSLJANBPDPTRL-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.50
Rot. Bonds5

About 3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one

3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 4535918) has the molecular formula C29H30FN3O and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID4535918
Molecular FormulaC29H30FN3O
Molecular Weight455.58 g/mol
Exact Mass455.24
IUPAC Name3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1N1CCN(C(=O)CC(c2ccc(F)cc2)c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C29H30FN3O/c1-21-7-3-5-9-27(21)32-15-17-33(18-16-32)29(34)19-25(22-11-13-23(30)14-12-22)26-20-31(2)28-10-6-4-8-24(26)28/h3-14,20,25H,15-19H2,1-2H3
InChIKeyWUSLJANBPDPTRL-UHFFFAOYSA-N
XLogP5.50
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 93122600
1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 4273313
(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 93122466
(3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 93125113
(3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 93122576
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 4689798
(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
(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 93110505
N-butan-2-yl-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
CID 42776899
3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 42774763
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(1-methylindol-3-yl)-3-phenylpropan-1-one
CID 42774748

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (CID 4535918) is 3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is Cc1ccccc1N1CCN(C(=O)CC(c2ccc(F)cc2)c2cn(C)c3ccccc23)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is WUSLJANBPDPTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O/c1-21-7-3-5-9-27(21)32-15-17-33(18-16-32)29(34)19-25(22-11-13-23(30)14-12-22)26-20-31(2)28-10-6-4-8-24(26)28/h3-14,20,25H,15-19H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 455.58 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4535918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).