3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one

C33H32FN3O2S — CID 3360849

IUPAC3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CC(c3ccsc3)c3cn(Cc4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C33H32FN3O2S/c1-39-28-12-10-27(11-13-28)35-15-17-36(18-16-35)33(38)20-30(25-14-19-40-23-25)31-22-37(32-5-3-2-4-29(31)32)21-24-6-8-26(34)9-7-24/h2-14,19,22-23,30H,15-18,20-21H2,1H3
InChIKeyHWKSDVYTSIVWJE-UHFFFAOYSA-N
MW553.70 g/mol
LogP6.77
Rot. Bonds8

About 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one

3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 3360849) has the molecular formula C33H32FN3O2S and a molecular weight of 553.70 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID3360849
Molecular FormulaC33H32FN3O2S
Molecular Weight553.70 g/mol
Exact Mass553.22
IUPAC Name3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CC(c3ccsc3)c3cn(Cc4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C33H32FN3O2S/c1-39-28-12-10-27(11-13-28)35-15-17-36(18-16-35)33(38)20-30(25-14-19-40-23-25)31-22-37(32-5-3-2-4-29(31)32)21-24-6-8-26(34)9-7-24/h2-14,19,22-23,30H,15-18,20-21H2,1H3
InChIKeyHWKSDVYTSIVWJE-UHFFFAOYSA-N
XLogP6.77
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-2-[3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetamide
CID 1088994
N-Cyclohexyl-2-[(2-1H-indol-3-yl-acetyl)-thiophen-2-ylmethyl-amino]-2-(4-methoxy-phenyl)-acetamide
CID 3190738
N-Cyclohexyl-2-[(2-1H-indol-3-yl-acetyl)-(3-methoxy-benzyl)-amino]-2-thiophen-2-yl-acetamide
CID 3190924
N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide
CID 3943571
2,6-Difluoro-N-{2-[3-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1H-indol-1-YL]ethyl}benzamide
CID 4433150
N-(4-ethoxyphenyl)-2-[3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetamide
CID 1292707
N-{3-[4-(4-Methoxyphenyl)piperazin-1-YL]propyl}-2-[2-(thiophen-2-YL)-1H-indol-1-YL]acetamide
CID 16020851
1-[4-(3-Methoxyphenyl)piperazin-1-YL]-2-[2-(thiophen-2-YL)-1H-indol-1-YL]ethan-1-one
CID 16020905
1-[4-(4-Methoxyphenyl)piperazin-1-YL]-2-[2-(thiophen-2-YL)-1H-indol-1-YL]ethan-1-one
CID 16020917
N-(4-methoxyphenyl)-2-oxo-2-[1-(thiophen-3-ylmethyl)indol-3-yl]acetamide
CID 134155278
4-Fluoro-N-{2-[3-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1H-indol-1-YL]ethyl}benzamide
CID 4080975
N-{2-[3-({[(4-Ethoxyphenyl)carbamoyl]methyl}sulfanyl)-1H-indol-1-YL]ethyl}-2-fluorobenzamide
CID 4113514

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 3360849) is 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one is COc1ccc(N2CCN(C(=O)CC(c3ccsc3)c3cn(Cc4ccc(F)cc4)c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is HWKSDVYTSIVWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O2S/c1-39-28-12-10-27(11-13-28)35-15-17-36(18-16-35)33(38)20-30(25-14-19-40-23-25)31-22-37(32-5-3-2-4-29(31)32)21-24-6-8-26(34)9-7-24/h2-14,19,22-23,30H,15-18,20-21H2,1H3.
What are the key properties of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 553.70 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 3360849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).