(E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide

C28H38N4O2 — CID 71546653

IUPAC(E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CC(=O)N2CCCCC2)c2ccccc12
InChIInChI=1S/C28H38N4O2/c1-3-4-5-6-7-11-16-30-28(34)23(20-29)19-25-22(2)32(26-15-10-9-14-24(25)26)21-27(33)31-17-12-8-13-18-31/h9-10,14-15,19H,3-8,11-13,16-18,21H2,1-2H3,(H,30,34)/b23-19+
InChIKeyYDFMLBJGFBOJEA-FCDQGJHFSA-N
MW462.64 g/mol
LogP5.35
Rot. Bonds11

About (E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide

(E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide (PubChem CID 71546653) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide
PubChem CID71546653
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name(E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CC(=O)N2CCCCC2)c2ccccc12
InChIInChI=1S/C28H38N4O2/c1-3-4-5-6-7-11-16-30-28(34)23(20-29)19-25-22(2)32(26-15-10-9-14-24(25)26)21-27(33)31-17-12-8-13-18-31/h9-10,14-15,19H,3-8,11-13,16-18,21H2,1-2H3,(H,30,34)/b23-19+
InChIKeyYDFMLBJGFBOJEA-FCDQGJHFSA-N
XLogP5.35
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide
CID 71546502
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide
CID 2370490
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide
CID 126385982
(E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide
CID 71546808
(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701
(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-propan-2-ylprop-2-enamide
CID 798433
N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide
CID 68895529
2-(3-acetyl-2-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 3159855
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 21212314

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide (CID 71546653) is (E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide is CCCCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CC(=O)N2CCCCC2)c2ccccc12.
What is the InChIKey of (E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide?
The InChIKey is YDFMLBJGFBOJEA-FCDQGJHFSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-3-4-5-6-7-11-16-30-28(34)23(20-29)19-25-22(2)32(26-15-10-9-14-24(25)26)21-27(33)31-17-12-8-13-18-31/h9-10,14-15,19H,3-8,11-13,16-18,21H2,1-2H3,(H,30,34)/b23-19+.
What are the key properties of (E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide?
(E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide has a molecular weight of 462.64 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide is sourced from PubChem (CID 71546653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).