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

C42H60N6O2 — CID 24881204

IUPACN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]tetradecanediamide
SMILESCN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIInChI=1S/C42H60N6O2/c1-47-23-19-31(20-24-47)37-29-43-39-17-15-33(27-35(37)39)45-41(49)13-11-9-7-5-3-4-6-8-10-12-14-42(50)46-34-16-18-40-36(28-34)38(30-44-40)32-21-25-48(2)26-22-32/h15-18,27-32,43-44H,3-14,19-26H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyNMIDHESOKKYAGZ-UHFFFAOYSA-N
MW680.98 g/mol
LogP9.53
Rot. Bonds17

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

N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]tetradecanediamide (PubChem CID 24881204) has the molecular formula C42H60N6O2 and a molecular weight of 680.98 g/mol. Its IUPAC name is N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]tetradecanediamide.

Molecular Properties

Compound NameN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]tetradecanediamide
PubChem CID24881204
Molecular FormulaC42H60N6O2
Molecular Weight680.98 g/mol
Exact Mass680.48
IUPAC NameN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]tetradecanediamide
SMILESCN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIInChI=1S/C42H60N6O2/c1-47-23-19-31(20-24-47)37-29-43-39-17-15-33(27-35(37)39)45-41(49)13-11-9-7-5-3-4-6-8-10-12-14-42(50)46-34-16-18-40-36(28-34)38(30-44-40)32-21-25-48(2)26-22-32/h15-18,27-32,43-44H,3-14,19-26H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyNMIDHESOKKYAGZ-UHFFFAOYSA-N
XLogP9.53
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.98
LogP ≤ 59.53
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]tetradecanediamide?
The IUPAC name of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]tetradecanediamide (CID 24881204) is N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]tetradecanediamide.
What is the SMILES notation for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]tetradecanediamide?
The canonical SMILES for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]tetradecanediamide is CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCCC(=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]tetradecanediamide?
The InChIKey is NMIDHESOKKYAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N6O2/c1-47-23-19-31(20-24-47)37-29-43-39-17-15-33(27-35(37)39)45-41(49)13-11-9-7-5-3-4-6-8-10-12-14-42(50)46-34-16-18-40-36(28-34)38(30-44-40)32-21-25-48(2)26-22-32/h15-18,27-32,43-44H,3-14,19-26H2,1-2H3,(H,45,49)(H,46,50).
What are the key properties of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]tetradecanediamide?
N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]tetradecanediamide has a molecular weight of 680.98 g/mol, XLogP of 9.53, 17 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]tetradecanediamide is sourced from PubChem (CID 24881204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).