(E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide

C25H38N2O2 — CID 10386173

IUPAC(E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide
SMILESCCCCCCC[C@@H](C/C=C/CCC(=O)NCCc1c[nH]c2ccccc12)OC
InChIInChI=1S/C25H38N2O2/c1-3-4-5-6-8-13-22(29-2)14-9-7-10-17-25(28)26-19-18-21-20-27-24-16-12-11-15-23(21)24/h7,9,11-12,15-16,20,22,27H,3-6,8,10,13-14,17-19H2,1-2H3,(H,26,28)/b9-7+/t22-/m0/s1
InChIKeyOHYDYQKPXIXRBQ-GLJAUCNMSA-N
MW398.59 g/mol
LogP5.93
Rot. Bonds15

About (E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide

(E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide (PubChem CID 10386173) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide.

Molecular Properties

Compound Name(E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide
PubChem CID10386173
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name(E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide
SMILESCCCCCCC[C@@H](C/C=C/CCC(=O)NCCc1c[nH]c2ccccc12)OC
InChIInChI=1S/C25H38N2O2/c1-3-4-5-6-8-13-22(29-2)14-9-7-10-17-25(28)26-19-18-21-20-27-24-16-12-11-15-23(21)24/h7,9,11-12,15-16,20,22,27H,3-6,8,10,13-14,17-19H2,1-2H3,(H,26,28)/b9-7+/t22-/m0/s1
InChIKeyOHYDYQKPXIXRBQ-GLJAUCNMSA-N
XLogP5.93
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide?
The IUPAC name of (E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide (CID 10386173) is (E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide.
What is the SMILES notation for (E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide?
The canonical SMILES for (E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide is CCCCCCC[C@@H](C/C=C/CCC(=O)NCCc1c[nH]c2ccccc12)OC.
What is the InChIKey of (E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide?
The InChIKey is OHYDYQKPXIXRBQ-GLJAUCNMSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-3-4-5-6-8-13-22(29-2)14-9-7-10-17-25(28)26-19-18-21-20-27-24-16-12-11-15-23(21)24/h7,9,11-12,15-16,20,22,27H,3-6,8,10,13-14,17-19H2,1-2H3,(H,26,28)/b9-7+/t22-/m0/s1.
What are the key properties of (E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide?
(E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide has a molecular weight of 398.59 g/mol, XLogP of 5.93, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide is sourced from PubChem (CID 10386173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).