N-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide

C31H54N2O — CID 137414371

IUPACN-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=CC=C(C)CC12
InChIInChI=1S/C31H54N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(34)32-24-23-28-26-33-30-22-21-27(2)25-29(28)30/h21-22,26,29,33H,3-20,23-25H2,1-2H3,(H,32,34)
InChIKeyJBPBVMMZGYCNMB-UHFFFAOYSA-N
MW470.79 g/mol
LogP8.87
Rot. Bonds21

About N-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide

N-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide (PubChem CID 137414371) has the molecular formula C31H54N2O and a molecular weight of 470.79 g/mol. Its IUPAC name is N-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide.

Molecular Properties

Compound NameN-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide
PubChem CID137414371
Molecular FormulaC31H54N2O
Molecular Weight470.79 g/mol
Exact Mass470.42
IUPAC NameN-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=CC=C(C)CC12
InChIInChI=1S/C31H54N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(34)32-24-23-28-26-33-30-22-21-27(2)25-29(28)30/h21-22,26,29,33H,3-20,23-25H2,1-2H3,(H,32,34)
InChIKeyJBPBVMMZGYCNMB-UHFFFAOYSA-N
XLogP8.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.79
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide?
The IUPAC name of N-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide (CID 137414371) is N-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide.
What is the SMILES notation for N-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide?
The canonical SMILES for N-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide is CCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=CC=C(C)CC12.
What is the InChIKey of N-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide?
The InChIKey is JBPBVMMZGYCNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(34)32-24-23-28-26-33-30-22-21-27(2)25-29(28)30/h21-22,26,29,33H,3-20,23-25H2,1-2H3,(H,32,34).
What are the key properties of N-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide?
N-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide has a molecular weight of 470.79 g/mol, XLogP of 8.87, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-3a,4-dihydro-1H-indol-3-yl)ethyl]icosanamide is sourced from PubChem (CID 137414371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).