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

C38H52N6O2 — CID 24881203

IUPACN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]decanediamide
SMILESCN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIInChI=1S/C38H52N6O2/c1-43-19-15-27(16-20-43)33-25-39-35-13-11-29(23-31(33)35)41-37(45)9-7-5-3-4-6-8-10-38(46)42-30-12-14-36-32(24-30)34(26-40-36)28-17-21-44(2)22-18-28/h11-14,23-28,39-40H,3-10,15-22H2,1-2H3,(H,41,45)(H,42,46)
InChIKeyPSQXIGUPLREQBQ-UHFFFAOYSA-N
MW624.87 g/mol
LogP7.97
Rot. Bonds13

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

N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]decanediamide (PubChem CID 24881203) has the molecular formula C38H52N6O2 and a molecular weight of 624.87 g/mol. Its IUPAC name is N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]decanediamide.

Molecular Properties

Compound NameN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]decanediamide
PubChem CID24881203
Molecular FormulaC38H52N6O2
Molecular Weight624.87 g/mol
Exact Mass624.42
IUPAC NameN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]decanediamide
SMILESCN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIInChI=1S/C38H52N6O2/c1-43-19-15-27(16-20-43)33-25-39-35-13-11-29(23-31(33)35)41-37(45)9-7-5-3-4-6-8-10-38(46)42-30-12-14-36-32(24-30)34(26-40-36)28-17-21-44(2)22-18-28/h11-14,23-28,39-40H,3-10,15-22H2,1-2H3,(H,41,45)(H,42,46)
InChIKeyPSQXIGUPLREQBQ-UHFFFAOYSA-N
XLogP7.97
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 57.97
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]decanediamide?
The IUPAC name of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]decanediamide (CID 24881203) is N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]decanediamide.
What is the SMILES notation for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]decanediamide?
The canonical SMILES for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]decanediamide is CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCC(=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]decanediamide?
The InChIKey is PSQXIGUPLREQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N6O2/c1-43-19-15-27(16-20-43)33-25-39-35-13-11-29(23-31(33)35)41-37(45)9-7-5-3-4-6-8-10-38(46)42-30-12-14-36-32(24-30)34(26-40-36)28-17-21-44(2)22-18-28/h11-14,23-28,39-40H,3-10,15-22H2,1-2H3,(H,41,45)(H,42,46).
What are the key properties of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]decanediamide?
N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]decanediamide has a molecular weight of 624.87 g/mol, XLogP of 7.97, 13 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]decanediamide is sourced from PubChem (CID 24881203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).