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

C29H30FN3O — CID 93122600

IUPAC(3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1N1CCN(C(=O)C[C@@H](c2cccc(F)c2)c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C29H30FN3O/c1-21-8-3-5-12-27(21)32-14-16-33(17-15-32)29(34)19-25(22-9-7-10-23(30)18-22)26-20-31(2)28-13-6-4-11-24(26)28/h3-13,18,20,25H,14-17,19H2,1-2H3/t25-/m0/s1
InChIKeyWARHYKPXJNNRJL-VWLOTQADSA-N
MW455.58 g/mol
LogP5.50
Rot. Bonds5

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

(3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 93122600) has the molecular formula C29H30FN3O and a molecular weight of 455.58 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID93122600
Molecular FormulaC29H30FN3O
Molecular Weight455.58 g/mol
Exact Mass455.24
IUPAC Name(3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1N1CCN(C(=O)C[C@@H](c2cccc(F)c2)c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C29H30FN3O/c1-21-8-3-5-12-27(21)32-14-16-33(17-15-32)29(34)19-25(22-9-7-10-23(30)18-22)26-20-31(2)28-13-6-4-11-24(26)28/h3-13,18,20,25H,14-17,19H2,1-2H3/t25-/m0/s1
InChIKeyWARHYKPXJNNRJL-VWLOTQADSA-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

3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4535918
(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-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 93122466
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-1-morpholin-4-ylpropan-1-one
CID 42774723
(3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 93125113
3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 3613244
1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 4273313
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 98622895
(3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064354
3-amino-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952731
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
CID 93122604

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (CID 93122600) is (3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is Cc1ccccc1N1CCN(C(=O)C[C@@H](c2cccc(F)c2)c2cn(C)c3ccccc23)CC1.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is WARHYKPXJNNRJL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30FN3O/c1-21-8-3-5-12-27(21)32-14-16-33(17-15-32)29(34)19-25(22-9-7-10-23(30)18-22)26-20-31(2)28-13-6-4-11-24(26)28/h3-13,18,20,25H,14-17,19H2,1-2H3/t25-/m0/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
(3S)-3-(3-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 (3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 93122600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).