3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one

C28H31N3OS — CID 42774929

IUPAC3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
SMILESCCN1CCN(C(=O)CC(c2cccs2)c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C28H31N3OS/c1-2-29-14-16-30(17-15-29)28(32)19-24(27-13-8-18-33-27)25-21-31(20-22-9-4-3-5-10-22)26-12-7-6-11-23(25)26/h3-13,18,21,24H,2,14-17,19-20H2,1H3
InChIKeyMAXHQWARPNIONW-UHFFFAOYSA-N
MW457.64 g/mol
LogP5.44
Rot. Bonds7

About 3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one

3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one (PubChem CID 42774929) has the molecular formula C28H31N3OS and a molecular weight of 457.64 g/mol. Its IUPAC name is 3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
PubChem CID42774929
Molecular FormulaC28H31N3OS
Molecular Weight457.64 g/mol
Exact Mass457.22
IUPAC Name3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
SMILESCCN1CCN(C(=O)CC(c2cccs2)c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C28H31N3OS/c1-2-29-14-16-30(17-15-29)28(32)19-24(27-13-8-18-33-27)25-21-31(20-22-9-4-3-5-10-22)26-12-7-6-11-23(25)26/h3-13,18,21,24H,2,14-17,19-20H2,1H3
InChIKeyMAXHQWARPNIONW-UHFFFAOYSA-N
XLogP5.44
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one
CID 83287566
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
3-(1-benzylindol-3-yl)-N-cyclopropyl-3-thiophen-2-ylpropanamide
CID 42774940
3-(1-methylindol-3-yl)-1-morpholin-4-yl-3-thiophen-2-ylpropan-1-one
CID 42774774
(3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one
CID 98443780
3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 83273427
3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-thiophen-2-ylpropanamide
CID 4142450
3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 42774922
(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]-N-(2-methylpropyl)-3-thiophen-2-ylpropanamide
CID 3620283
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one (CID 42774929) is 3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one is CCN1CCN(C(=O)CC(c2cccs2)c2cn(Cc3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one?
The InChIKey is MAXHQWARPNIONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3OS/c1-2-29-14-16-30(17-15-29)28(32)19-24(27-13-8-18-33-27)25-21-31(20-22-9-4-3-5-10-22)26-12-7-6-11-23(25)26/h3-13,18,21,24H,2,14-17,19-20H2,1H3.
What are the key properties of 3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one?
3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one has a molecular weight of 457.64 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 42774929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).