(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one

C31H35N3O2 — CID 93119876

IUPAC(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCCn1cc([C@@H](CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C31H35N3O2/c1-4-32-22-27(25-9-5-6-10-28(25)32)26(24-15-13-23(2)14-16-24)21-31(35)34-19-17-33(18-20-34)29-11-7-8-12-30(29)36-3/h5-16,22,26H,4,17-21H2,1-3H3/t26-/m0/s1
InChIKeyFIYQTTPKZXTIGY-SANMLTNESA-N
MW481.64 g/mol
LogP5.85
Rot. Bonds7

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

(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 93119876) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID93119876
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCCn1cc([C@@H](CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C31H35N3O2/c1-4-32-22-27(25-9-5-6-10-28(25)32)26(24-15-13-23(2)14-16-24)21-31(35)34-19-17-33(18-20-34)29-11-7-8-12-30(29)36-3/h5-16,22,26H,4,17-21H2,1-3H3/t26-/m0/s1
InChIKeyFIYQTTPKZXTIGY-SANMLTNESA-N
XLogP5.85
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 42774922
(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 93122466
(3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 93119880
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 3546929
3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 42774873
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 4689798
(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 93110505
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 24717628
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 98622895
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one
CID 83287566
3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4535918
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
CID 42664832

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of (3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one (CID 93119876) is (3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for (3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one is CCn1cc([C@@H](CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of (3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is FIYQTTPKZXTIGY-SANMLTNESA-N. The full InChI is InChI=1S/C31H35N3O2/c1-4-32-22-27(25-9-5-6-10-28(25)32)26(24-15-13-23(2)14-16-24)21-31(35)34-19-17-33(18-20-34)29-11-7-8-12-30(29)36-3/h5-16,22,26H,4,17-21H2,1-3H3/t26-/m0/s1.
What are the key properties of (3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one?
(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 481.64 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 93119876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).