1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one

C34H34FN3O2S — CID 42664832

IUPAC1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)CC(c2ccsc2)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C34H34FN3O2S/c1-2-40-33-10-6-5-9-32(33)36-16-18-37(19-17-36)34(39)21-29(26-15-20-41-24-26)30-23-38(31-8-4-3-7-28(30)31)22-25-11-13-27(35)14-12-25/h3-15,20,23-24,29H,2,16-19,21-22H2,1H3
InChIKeyGFOZPJFTEDWYIC-UHFFFAOYSA-N
MW567.73 g/mol
LogP7.16
Rot. Bonds9

About 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one

1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 42664832) has the molecular formula C34H34FN3O2S and a molecular weight of 567.73 g/mol. Its IUPAC name is 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID42664832
Molecular FormulaC34H34FN3O2S
Molecular Weight567.73 g/mol
Exact Mass567.24
IUPAC Name1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)CC(c2ccsc2)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C34H34FN3O2S/c1-2-40-33-10-6-5-9-32(33)36-16-18-37(19-17-36)34(39)21-29(26-15-20-41-24-26)30-23-38(31-8-4-3-7-28(30)31)22-25-11-13-27(35)14-12-25/h3-15,20,23-24,29H,2,16-19,21-22H2,1H3
InChIKeyGFOZPJFTEDWYIC-UHFFFAOYSA-N
XLogP7.16
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 42774922
1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
CID 4049531
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-propyl-3-thiophen-3-ylpropanamide
CID 42774268
(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93110563
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-phenylpropan-1-one
CID 42774287
ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate
CID 93114889
(3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 99668457
3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 42774873
(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 93114895
(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 93119876
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 98622895

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one (CID 42664832) is 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one is CCOc1ccccc1N1CCN(C(=O)CC(c2ccsc2)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1.
What is the InChIKey of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is GFOZPJFTEDWYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O2S/c1-2-40-33-10-6-5-9-32(33)36-16-18-37(19-17-36)34(39)21-29(26-15-20-41-24-26)30-23-38(31-8-4-3-7-28(30)31)22-25-11-13-27(35)14-12-25/h3-15,20,23-24,29H,2,16-19,21-22H2,1H3.
What are the key properties of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one?
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 567.73 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 42664832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).