N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide

C44H64N6O2 — CID 24881264

IUPACN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide
SMILESCN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIInChI=1S/C44H64N6O2/c1-49-25-21-33(22-26-49)39-31-45-41-19-17-35(29-37(39)41)47-43(51)15-13-11-9-7-5-3-4-6-8-10-12-14-16-44(52)48-36-18-20-42-38(30-36)40(32-46-42)34-23-27-50(2)28-24-34/h17-20,29-34,45-46H,3-16,21-28H2,1-2H3,(H,47,51)(H,48,52)
InChIKeyGLFGPLGRTXDESE-UHFFFAOYSA-N
MW709.04 g/mol
LogP10.31
Rot. Bonds19

About N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide

N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide (PubChem CID 24881264) has the molecular formula C44H64N6O2 and a molecular weight of 709.04 g/mol. Its IUPAC name is N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide.

Molecular Properties

Compound NameN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide
PubChem CID24881264
Molecular FormulaC44H64N6O2
Molecular Weight709.04 g/mol
Exact Mass708.51
IUPAC NameN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide
SMILESCN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIInChI=1S/C44H64N6O2/c1-49-25-21-33(22-26-49)39-31-45-41-19-17-35(29-37(39)41)47-43(51)15-13-11-9-7-5-3-4-6-8-10-12-14-16-44(52)48-36-18-20-42-38(30-36)40(32-46-42)34-23-27-50(2)28-24-34/h17-20,29-34,45-46H,3-16,21-28H2,1-2H3,(H,47,51)(H,48,52)
InChIKeyGLFGPLGRTXDESE-UHFFFAOYSA-N
XLogP10.31
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.04
LogP ≤ 510.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide?
The IUPAC name of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide (CID 24881264) is N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide.
What is the SMILES notation for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide?
The canonical SMILES for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide is CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1.
What is the InChIKey of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide?
The InChIKey is GLFGPLGRTXDESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N6O2/c1-49-25-21-33(22-26-49)39-31-45-41-19-17-35(29-37(39)41)47-43(51)15-13-11-9-7-5-3-4-6-8-10-12-14-16-44(52)48-36-18-20-42-38(30-36)40(32-46-42)34-23-27-50(2)28-24-34/h17-20,29-34,45-46H,3-16,21-28H2,1-2H3,(H,47,51)(H,48,52).
What are the key properties of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide?
N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide has a molecular weight of 709.04 g/mol, XLogP of 10.31, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]hexadecanediamide is sourced from PubChem (CID 24881264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).