3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one

C31H33N3O — CID 42774763

IUPAC3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCn1cc(C(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc2)c2ccccc21
InChIInChI=1S/C31H33N3O/c1-32-24-29(27-16-8-9-17-30(27)32)28(26-14-6-3-7-15-26)23-31(35)34-21-19-33(20-22-34)18-10-13-25-11-4-2-5-12-25/h2-17,24,28H,18-23H2,1H3/b13-10+
InChIKeyRAOAEWPPPHNTIY-JLHYYAGUSA-N
MW463.63 g/mol
LogP5.56
Rot. Bonds7

About 3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one

3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (PubChem CID 42774763) has the molecular formula C31H33N3O and a molecular weight of 463.63 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
PubChem CID42774763
Molecular FormulaC31H33N3O
Molecular Weight463.63 g/mol
Exact Mass463.26
IUPAC Name3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCn1cc(C(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc2)c2ccccc21
InChIInChI=1S/C31H33N3O/c1-32-24-29(27-16-8-9-17-30(27)32)28(26-14-6-3-7-15-26)23-31(35)34-21-19-33(20-22-34)18-10-13-25-11-4-2-5-12-25/h2-17,24,28H,18-23H2,1H3/b13-10+
InChIKeyRAOAEWPPPHNTIY-JLHYYAGUSA-N
XLogP5.56
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 93122471
(3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 93119880
1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 4273313
1-(1-methylindol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 110655404
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(1-methylindol-3-yl)-3-phenylpropan-1-one
CID 42774748
ethyl 1-[3-(1-methylindol-3-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 42774746
(3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 93122576
2,2-diphenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2838766
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-1-morpholin-4-ylpropan-1-one
CID 42774723
3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4535918
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (CID 42774763) is 3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is Cn1cc(C(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc2)c2ccccc21.
What is the InChIKey of 3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The InChIKey is RAOAEWPPPHNTIY-JLHYYAGUSA-N. The full InChI is InChI=1S/C31H33N3O/c1-32-24-29(27-16-8-9-17-30(27)32)28(26-14-6-3-7-15-26)23-31(35)34-21-19-33(20-22-34)18-10-13-25-11-4-2-5-12-25/h2-17,24,28H,18-23H2,1H3/b13-10+.
What are the key properties of 3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one has a molecular weight of 463.63 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42774763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).