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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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).