2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide

C25H32N4O2+2 — CID 8774223

IUPAC2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
SMILESCCCNC(=O)C[NH+]1CC[NH+]([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C25H30N4O2/c1-2-12-26-23(30)18-28-13-15-29(16-14-28)24(19-8-4-3-5-9-19)25(31)21-17-27-22-11-7-6-10-20(21)22/h3-11,17,24,27H,2,12-16,18H2,1H3,(H,26,30)/p+2/t24-/m0/s1
InChIKeyVXXJWHYWYJSFPU-DEOSSOPVSA-P
MW420.56 g/mol
LogP0.40
Rot. Bonds8

About 2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide

2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide (PubChem CID 8774223) has the molecular formula C25H32N4O2+2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
PubChem CID8774223
Molecular FormulaC25H32N4O2+2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
SMILESCCCNC(=O)C[NH+]1CC[NH+]([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C25H30N4O2/c1-2-12-26-23(30)18-28-13-15-29(16-14-28)24(19-8-4-3-5-9-19)25(31)21-17-27-22-11-7-6-10-20(21)22/h3-11,17,24,27H,2,12-16,18H2,1H3,(H,26,30)/p+2/t24-/m0/s1
InChIKeyVXXJWHYWYJSFPU-DEOSSOPVSA-P
XLogP0.40
TPSA70.84 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-methylamino]-N-propylacetamide
CID 9356953
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone
CID 9356718
ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate
CID 9356742
2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propylacetamide
CID 8774224
1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 8892424
N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 8804828
N-(2,6-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 8917471
3-(1H-indol-3-yl)-3-phenyl-N-propylpropanamide
CID 3394392
N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 8694594
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8893705
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate
CID 95316821
1-(1H-indol-3-yl)-2-piperidin-1-ium-1-ylethanone
CID 6938363

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide (CID 8774223) is 2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide is CCCNC(=O)C[NH+]1CC[NH+]([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide?
The InChIKey is VXXJWHYWYJSFPU-DEOSSOPVSA-P. The full InChI is InChI=1S/C25H30N4O2/c1-2-12-26-23(30)18-28-13-15-29(16-14-28)24(19-8-4-3-5-9-19)25(31)21-17-27-22-11-7-6-10-20(21)22/h3-11,17,24,27H,2,12-16,18H2,1H3,(H,26,30)/p+2/t24-/m0/s1.
What are the key properties of 2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide?
2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide has a molecular weight of 420.56 g/mol, XLogP of 0.40, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide is sourced from PubChem (CID 8774223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).