(E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide

C27H38N4O2 — CID 71546502

IUPAC(E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1cn(CC(O)CN2CCCC2)c2ccccc12
InChIInChI=1S/C27H38N4O2/c1-2-3-4-5-6-9-14-29-27(33)22(18-28)17-23-19-31(26-13-8-7-12-25(23)26)21-24(32)20-30-15-10-11-16-30/h7-8,12-13,17,19,24,32H,2-6,9-11,14-16,20-21H2,1H3,(H,29,33)/b22-17+
InChIKeyCCGPJYWVFUVWCQ-OQKWZONESA-N
MW450.63 g/mol
LogP4.48
Rot. Bonds13

About (E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide

(E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide (PubChem CID 71546502) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide
PubChem CID71546502
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name(E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1cn(CC(O)CN2CCCC2)c2ccccc12
InChIInChI=1S/C27H38N4O2/c1-2-3-4-5-6-9-14-29-27(33)22(18-28)17-23-19-31(26-13-8-7-12-25(23)26)21-24(32)20-30-15-10-11-16-30/h7-8,12-13,17,19,24,32H,2-6,9-11,14-16,20-21H2,1H3,(H,29,33)/b22-17+
InChIKeyCCGPJYWVFUVWCQ-OQKWZONESA-N
XLogP4.48
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide (CID 71546502) is (E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide is CCCCCCCCNC(=O)/C(C#N)=C/c1cn(CC(O)CN2CCCC2)c2ccccc12.
What is the InChIKey of (E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide?
The InChIKey is CCGPJYWVFUVWCQ-OQKWZONESA-N. The full InChI is InChI=1S/C27H38N4O2/c1-2-3-4-5-6-9-14-29-27(33)22(18-28)17-23-19-31(26-13-8-7-12-25(23)26)21-24(32)20-30-15-10-11-16-30/h7-8,12-13,17,19,24,32H,2-6,9-11,14-16,20-21H2,1H3,(H,29,33)/b22-17+.
What are the key properties of (E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide?
(E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide has a molecular weight of 450.63 g/mol, XLogP of 4.48, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide is sourced from PubChem (CID 71546502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).