N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride

C28H42Cl2N4O2 — CID 70123294

IUPACN-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride
SMILESCl.Cl.O=C(C1CCCCC1)N(CCN1CCN(c2cccc3[nH]ccc23)CC1)C(=O)C1CCCCC1
InChIInChI=1S/C28H40N4O2.2ClH/c33-27(22-8-3-1-4-9-22)32(28(34)23-10-5-2-6-11-23)21-18-30-16-19-31(20-17-30)26-13-7-12-25-24(26)14-15-29-25;;/h7,12-15,22-23,29H,1-6,8-11,16-21H2;2*1H
InChIKeyPRYAGLSIZVVMBT-UHFFFAOYSA-N
MW537.58 g/mol
LogP5.65
Rot. Bonds6

About N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride

N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride (PubChem CID 70123294) has the molecular formula C28H42Cl2N4O2 and a molecular weight of 537.58 g/mol. Its IUPAC name is N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride
PubChem CID70123294
Molecular FormulaC28H42Cl2N4O2
Molecular Weight537.58 g/mol
Exact Mass536.27
IUPAC NameN-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride
SMILESCl.Cl.O=C(C1CCCCC1)N(CCN1CCN(c2cccc3[nH]ccc23)CC1)C(=O)C1CCCCC1
InChIInChI=1S/C28H40N4O2.2ClH/c33-27(22-8-3-1-4-9-22)32(28(34)23-10-5-2-6-11-23)21-18-30-16-19-31(20-17-30)26-13-7-12-25-24(26)14-15-29-25;;/h7,12-15,22-23,29H,1-6,8-11,16-21H2;2*1H
InChIKeyPRYAGLSIZVVMBT-UHFFFAOYSA-N
XLogP5.65
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-2,3-dihydroindol-1-yl]methanone
CID 10181887
1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 10369190
(2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 57076352
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 123641233
1-[4-(1H-indol-4-yl)piperazin-1-yl]propan-1-one
CID 139990891
4-(4-methyl-1,4-diazepan-1-yl)-1H-indole
CID 102049749
(2,6-dichlorophenyl)-[4-(1H-indol-4-yl)piperazin-1-yl]methanone
CID 2802639
4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole
CID 10200617
2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone
CID 126740582
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1H-indole;dihydrochloride
CID 2729522
2-[4-(1H-indol-4-yl)piperazin-1-yl]-1-phenylethanamine
CID 18993057
4-[4-[4-(2-methoxyphenoxy)butyl]piperazin-1-yl]-1H-indole
CID 10110269

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride?
The IUPAC name of N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride (CID 70123294) is N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride.
What is the SMILES notation for N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride?
The canonical SMILES for N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride is Cl.Cl.O=C(C1CCCCC1)N(CCN1CCN(c2cccc3[nH]ccc23)CC1)C(=O)C1CCCCC1.
What is the InChIKey of N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride?
The InChIKey is PRYAGLSIZVVMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2.2ClH/c33-27(22-8-3-1-4-9-22)32(28(34)23-10-5-2-6-11-23)21-18-30-16-19-31(20-17-30)26-13-7-12-25-24(26)14-15-29-25;;/h7,12-15,22-23,29H,1-6,8-11,16-21H2;2*1H.
What are the key properties of N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride?
N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride has a molecular weight of 537.58 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride is sourced from PubChem (CID 70123294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).