N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide

C25H32N4O2+2 — CID 8694594

IUPACN-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+]([C@@H](C)C(=O)c3c[nH]c4ccccc34)CC2)c1C
InChIInChI=1S/C25H30N4O2/c1-17-7-6-10-22(18(17)2)27-24(30)16-28-11-13-29(14-12-28)19(3)25(31)21-15-26-23-9-5-4-8-20(21)23/h4-10,15,19,26H,11-14,16H2,1-3H3,(H,27,30)/p+2/t19-/m0/s1
InChIKeyXSBNJNQQTIILFQ-IBGZPJMESA-P
MW420.56 g/mol
LogP0.78
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8694594) has the molecular formula C25H32N4O2+2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8694594
Molecular FormulaC25H32N4O2+2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+]([C@@H](C)C(=O)c3c[nH]c4ccccc34)CC2)c1C
InChIInChI=1S/C25H30N4O2/c1-17-7-6-10-22(18(17)2)27-24(30)16-28-11-13-29(14-12-28)19(3)25(31)21-15-26-23-9-5-4-8-20(21)23/h4-10,15,19,26H,11-14,16H2,1-3H3,(H,27,30)/p+2/t19-/m0/s1
InChIKeyXSBNJNQQTIILFQ-IBGZPJMESA-P
XLogP0.78
TPSA70.84 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

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
N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 8804828
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9435262
(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435308
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9435200
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910
(2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one
CID 7735287
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 9435138
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9435372
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 N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of 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) is N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(NC(=O)C[NH+]2CC[NH+]([C@@H](C)C(=O)c3c[nH]c4ccccc34)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is XSBNJNQQTIILFQ-IBGZPJMESA-P. The full InChI is InChI=1S/C25H30N4O2/c1-17-7-6-10-22(18(17)2)27-24(30)16-28-11-13-29(14-12-28)19(3)25(31)21-15-26-23-9-5-4-8-20(21)23/h4-10,15,19,26H,11-14,16H2,1-3H3,(H,27,30)/p+2/t19-/m0/s1.
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 420.56 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8694594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).