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

C31H54N2O2 — CID 70960361

IUPACN-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCC1CNc2ccc(OC)cc21
InChIInChI=1S/C31H54N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(34)32-24-23-27-26-33-30-22-21-28(35-2)25-29(27)30/h21-22,25,27,33H,3-20,23-24,26H2,1-2H3,(H,32,34)
InChIKeyQQIZJKFHPCDUAP-UHFFFAOYSA-N
MW486.79 g/mol
LogP8.75
Rot. Bonds22

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

N-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide (PubChem CID 70960361) has the molecular formula C31H54N2O2 and a molecular weight of 486.79 g/mol. Its IUPAC name is N-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide.

Molecular Properties

Compound NameN-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide
PubChem CID70960361
Molecular FormulaC31H54N2O2
Molecular Weight486.79 g/mol
Exact Mass486.42
IUPAC NameN-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCC1CNc2ccc(OC)cc21
InChIInChI=1S/C31H54N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(34)32-24-23-27-26-33-30-22-21-28(35-2)25-29(27)30/h21-22,25,27,33H,3-20,23-24,26H2,1-2H3,(H,32,34)
InChIKeyQQIZJKFHPCDUAP-UHFFFAOYSA-N
XLogP8.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.79
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide?
The IUPAC name of N-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide (CID 70960361) is N-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide.
What is the SMILES notation for N-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide?
The canonical SMILES for N-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide is CCCCCCCCCCCCCCCCCCCC(=O)NCCC1CNc2ccc(OC)cc21.
What is the InChIKey of N-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide?
The InChIKey is QQIZJKFHPCDUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(34)32-24-23-27-26-33-30-22-21-28(35-2)25-29(27)30/h21-22,25,27,33H,3-20,23-24,26H2,1-2H3,(H,32,34).
What are the key properties of N-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide?
N-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide has a molecular weight of 486.79 g/mol, XLogP of 8.75, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]icosanamide is sourced from PubChem (CID 70960361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).