(2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one

C24H29N3O+2 — CID 7735287

IUPAC(2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one
SMILESC[C@@H](C(=O)c1c[nH]c2ccccc12)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H27N3O/c1-19(24(28)22-18-25-23-12-6-5-11-21(22)23)27-16-14-26(15-17-27)13-7-10-20-8-3-2-4-9-20/h2-12,18-19,25H,13-17H2,1H3/p+2/b10-7+/t19-/m0/s1
InChIKeyKAJNQKTWZFGKOA-VQFGERMISA-P
MW375.52 g/mol
LogP1.24
Rot. Bonds6

About (2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one

(2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one (PubChem CID 7735287) has the molecular formula C24H29N3O+2 and a molecular weight of 375.52 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one
PubChem CID7735287
Molecular FormulaC24H29N3O+2
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name(2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one
SMILESC[C@@H](C(=O)c1c[nH]c2ccccc12)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H27N3O/c1-19(24(28)22-18-25-23-12-6-5-11-21(22)23)27-16-14-26(15-17-27)13-7-10-20-8-3-2-4-9-20/h2-12,18-19,25H,13-17H2,1H3/p+2/b10-7+/t19-/m0/s1
InChIKeyKAJNQKTWZFGKOA-VQFGERMISA-P
XLogP1.24
TPSA41.74 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693612
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
1-(1H-indol-3-yl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 3539661
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
1-[(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one
CID 8621915
(2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 8549367
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459572
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459710
(2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 8018779
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459783
2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 8774223

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one (CID 7735287) is (2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one is C[C@@H](C(=O)c1c[nH]c2ccccc12)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one?
The InChIKey is KAJNQKTWZFGKOA-VQFGERMISA-P. The full InChI is InChI=1S/C24H27N3O/c1-19(24(28)22-18-25-23-12-6-5-11-21(22)23)27-16-14-26(15-17-27)13-7-10-20-8-3-2-4-9-20/h2-12,18-19,25H,13-17H2,1H3/p+2/b10-7+/t19-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one?
(2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one has a molecular weight of 375.52 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one is sourced from PubChem (CID 7735287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).