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

C36H48N6O2 — CID 24881202

IUPACN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]octanediamide
SMILESCN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIInChI=1S/C36H48N6O2/c1-41-17-13-25(14-18-41)31-23-37-33-11-9-27(21-29(31)33)39-35(43)7-5-3-4-6-8-36(44)40-28-10-12-34-30(22-28)32(24-38-34)26-15-19-42(2)20-16-26/h9-12,21-26,37-38H,3-8,13-20H2,1-2H3,(H,39,43)(H,40,44)
InChIKeyOPYHJSFFTGKOLA-UHFFFAOYSA-N
MW596.82 g/mol
LogP7.19
Rot. Bonds11

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

N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]octanediamide (PubChem CID 24881202) has the molecular formula C36H48N6O2 and a molecular weight of 596.82 g/mol. Its IUPAC name is N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]octanediamide.

Molecular Properties

Compound NameN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]octanediamide
PubChem CID24881202
Molecular FormulaC36H48N6O2
Molecular Weight596.82 g/mol
Exact Mass596.38
IUPAC NameN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]octanediamide
SMILESCN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIInChI=1S/C36H48N6O2/c1-41-17-13-25(14-18-41)31-23-37-33-11-9-27(21-29(31)33)39-35(43)7-5-3-4-6-8-36(44)40-28-10-12-34-30(22-28)32(24-38-34)26-15-19-42(2)20-16-26/h9-12,21-26,37-38H,3-8,13-20H2,1-2H3,(H,39,43)(H,40,44)
InChIKeyOPYHJSFFTGKOLA-UHFFFAOYSA-N
XLogP7.19
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 57.19
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]octanediamide?
The IUPAC name of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]octanediamide (CID 24881202) is N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]octanediamide.
What is the SMILES notation for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]octanediamide?
The canonical SMILES for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]octanediamide is CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCC(=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]octanediamide?
The InChIKey is OPYHJSFFTGKOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O2/c1-41-17-13-25(14-18-41)31-23-37-33-11-9-27(21-29(31)33)39-35(43)7-5-3-4-6-8-36(44)40-28-10-12-34-30(22-28)32(24-38-34)26-15-19-42(2)20-16-26/h9-12,21-26,37-38H,3-8,13-20H2,1-2H3,(H,39,43)(H,40,44).
What are the key properties of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]octanediamide?
N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]octanediamide has a molecular weight of 596.82 g/mol, XLogP of 7.19, 11 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]octanediamide is sourced from PubChem (CID 24881202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).