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

C33H37N3O3 — CID 93122471

IUPAC(3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc([C@@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C33H37N3O3/c1-34-24-29(27-13-7-8-14-30(27)34)28(26-15-16-31(38-2)32(22-26)39-3)23-33(37)36-20-18-35(19-21-36)17-9-12-25-10-5-4-6-11-25/h4-16,22,24,28H,17-21,23H2,1-3H3/b12-9+/t28-/m1/s1
InChIKeyUHJXREDBFKQOCC-DZIAZQJWSA-N
MW523.68 g/mol
LogP5.58
Rot. Bonds9

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

(3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (PubChem CID 93122471) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is (3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
PubChem CID93122471
Molecular FormulaC33H37N3O3
Molecular Weight523.68 g/mol
Exact Mass523.28
IUPAC Name(3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc([C@@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C33H37N3O3/c1-34-24-29(27-13-7-8-14-30(27)34)28(26-15-16-31(38-2)32(22-26)39-3)23-33(37)36-20-18-35(19-21-36)17-9-12-25-10-5-4-6-11-25/h4-16,22,24,28H,17-21,23H2,1-3H3/b12-9+/t28-/m1/s1
InChIKeyUHJXREDBFKQOCC-DZIAZQJWSA-N
XLogP5.58
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 42774763
(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 93122466
3-(4-methoxy-3-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285650
3-(3-methoxy-4-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285649
ethyl 1-[(3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate
CID 93122468
(3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 93119880
2-(3,4-dimethoxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 6025296
3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 83274760
(3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one
CID 98443671
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 4689798
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
(3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 98443665

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (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) is (3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is COc1ccc([C@@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2cn(C)c3ccccc23)cc1OC.
What is the InChIKey of (3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The InChIKey is UHJXREDBFKQOCC-DZIAZQJWSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-34-24-29(27-13-7-8-14-30(27)34)28(26-15-16-31(38-2)32(22-26)39-3)23-33(37)36-20-18-35(19-21-36)17-9-12-25-10-5-4-6-11-25/h4-16,22,24,28H,17-21,23H2,1-3H3/b12-9+/t28-/m1/s1.
What are the key properties of (3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
(3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one has a molecular weight of 523.68 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 93122471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).