(E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide

C26H33N3O2 — CID 156629323

IUPAC(E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCCCOc1ccc2c(ccn2CCCCCCNC(=O)/C=C/c2cccnc2)c1
InChIInChI=1S/C26H33N3O2/c1-2-3-19-31-24-11-12-25-23(20-24)14-18-29(25)17-7-5-4-6-16-28-26(30)13-10-22-9-8-15-27-21-22/h8-15,18,20-21H,2-7,16-17,19H2,1H3,(H,28,30)/b13-10+
InChIKeyVDZNHAQNQYMZQO-JLHYYAGUSA-N
MW419.57 g/mol
LogP5.61
Rot. Bonds13

About (E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 156629323) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID156629323
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCCCOc1ccc2c(ccn2CCCCCCNC(=O)/C=C/c2cccnc2)c1
InChIInChI=1S/C26H33N3O2/c1-2-3-19-31-24-11-12-25-23(20-24)14-18-29(25)17-7-5-4-6-16-28-26(30)13-10-22-9-8-15-27-21-22/h8-15,18,20-21H,2-7,16-17,19H2,1H3,(H,28,30)/b13-10+
InChIKeyVDZNHAQNQYMZQO-JLHYYAGUSA-N
XLogP5.61
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide (CID 156629323) is (E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide is CCCCOc1ccc2c(ccn2CCCCCCNC(=O)/C=C/c2cccnc2)c1.
What is the InChIKey of (E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is VDZNHAQNQYMZQO-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-2-3-19-31-24-11-12-25-23(20-24)14-18-29(25)17-7-5-4-6-16-28-26(30)13-10-22-9-8-15-27-21-22/h8-15,18,20-21H,2-7,16-17,19H2,1H3,(H,28,30)/b13-10+.
What are the key properties of (E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 419.57 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 156629323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).