2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide

C23H32F3N7O — CID 162623201

IUPAC2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide
SMILES[H]/N=C(/N=C(N)C(=O)NC(CCCC)Cc1c[nH]c2ccccc12)N1CCN(C)C(C(F)(F)F)C1
InChIInChI=1S/C23H32F3N7O/c1-3-4-7-16(12-15-13-29-18-9-6-5-8-17(15)18)30-21(34)20(27)31-22(28)33-11-10-32(2)19(14-33)23(24,25)26/h5-6,8-9,13,16,19,29H,3-4,7,10-12,14H2,1-2H3,(H,30,34)(H3,27,28,31)
InChIKeyHXFXYLGPWVBCRH-UHFFFAOYSA-N
MW479.55 g/mol
LogP2.86
Rot. Bonds6

About 2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide

2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide (PubChem CID 162623201) has the molecular formula C23H32F3N7O and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide.

Molecular Properties

Compound Name2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide
PubChem CID162623201
Molecular FormulaC23H32F3N7O
Molecular Weight479.55 g/mol
Exact Mass479.26
IUPAC Name2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide
SMILES[H]/N=C(/N=C(N)C(=O)NC(CCCC)Cc1c[nH]c2ccccc12)N1CCN(C)C(C(F)(F)F)C1
InChIInChI=1S/C23H32F3N7O/c1-3-4-7-16(12-15-13-29-18-9-6-5-8-17(15)18)30-21(34)20(27)31-22(28)33-11-10-32(2)19(14-33)23(24,25)26/h5-6,8-9,13,16,19,29H,3-4,7,10-12,14H2,1-2H3,(H,30,34)(H3,27,28,31)
InChIKeyHXFXYLGPWVBCRH-UHFFFAOYSA-N
XLogP2.86
TPSA113.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide
CID 145241312
(2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide
CID 145241261
(2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide
CID 126537489
[2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate
CID 126537303
N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
CID 118286090
2-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 126509667
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 126509183
3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
CID 160997657
2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 118286148
5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536774
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxamide
CID 135262698
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2-methylpyrazol-3-yl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 135279677

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide?
The IUPAC name of 2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide (CID 162623201) is 2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide.
What is the SMILES notation for 2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide?
The canonical SMILES for 2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide is [H]/N=C(/N=C(N)C(=O)NC(CCCC)Cc1c[nH]c2ccccc12)N1CCN(C)C(C(F)(F)F)C1.
What is the InChIKey of 2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide?
The InChIKey is HXFXYLGPWVBCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N7O/c1-3-4-7-16(12-15-13-29-18-9-6-5-8-17(15)18)30-21(34)20(27)31-22(28)33-11-10-32(2)19(14-33)23(24,25)26/h5-6,8-9,13,16,19,29H,3-4,7,10-12,14H2,1-2H3,(H,30,34)(H3,27,28,31).
What are the key properties of 2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide?
2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide has a molecular weight of 479.55 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide is sourced from PubChem (CID 162623201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).