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

C39H54N6O2 — CID 24881752

IUPACN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]undecanediamide
SMILESCN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIInChI=1S/C39H54N6O2/c1-44-20-16-28(17-21-44)34-26-40-36-14-12-30(24-32(34)36)42-38(46)10-8-6-4-3-5-7-9-11-39(47)43-31-13-15-37-33(25-31)35(27-41-37)29-18-22-45(2)23-19-29/h12-15,24-29,40-41H,3-11,16-23H2,1-2H3,(H,42,46)(H,43,47)
InChIKeyLURSGJRJYTUATF-UHFFFAOYSA-N
MW638.90 g/mol
LogP8.36
Rot. Bonds14

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

N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]undecanediamide (PubChem CID 24881752) has the molecular formula C39H54N6O2 and a molecular weight of 638.90 g/mol. Its IUPAC name is N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]undecanediamide.

Molecular Properties

Compound NameN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]undecanediamide
PubChem CID24881752
Molecular FormulaC39H54N6O2
Molecular Weight638.90 g/mol
Exact Mass638.43
IUPAC NameN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]undecanediamide
SMILESCN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIInChI=1S/C39H54N6O2/c1-44-20-16-28(17-21-44)34-26-40-36-14-12-30(24-32(34)36)42-38(46)10-8-6-4-3-5-7-9-11-39(47)43-31-13-15-37-33(25-31)35(27-41-37)29-18-22-45(2)23-19-29/h12-15,24-29,40-41H,3-11,16-23H2,1-2H3,(H,42,46)(H,43,47)
InChIKeyLURSGJRJYTUATF-UHFFFAOYSA-N
XLogP8.36
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 58.36
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]undecanediamide?
The IUPAC name of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]undecanediamide (CID 24881752) is N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]undecanediamide.
What is the SMILES notation for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]undecanediamide?
The canonical SMILES for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]undecanediamide is CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCC(=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]undecanediamide?
The InChIKey is LURSGJRJYTUATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N6O2/c1-44-20-16-28(17-21-44)34-26-40-36-14-12-30(24-32(34)36)42-38(46)10-8-6-4-3-5-7-9-11-39(47)43-31-13-15-37-33(25-31)35(27-41-37)29-18-22-45(2)23-19-29/h12-15,24-29,40-41H,3-11,16-23H2,1-2H3,(H,42,46)(H,43,47).
What are the key properties of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]undecanediamide?
N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]undecanediamide has a molecular weight of 638.90 g/mol, XLogP of 8.36, 14 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]undecanediamide is sourced from PubChem (CID 24881752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).