(E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide

C26H38N4O — CID 25224808

IUPAC(E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CCCN(C)C)c2ccccc12
InChIInChI=1S/C26H38N4O/c1-5-6-7-8-9-12-16-28-26(31)22(20-27)19-24-21(2)30(18-13-17-29(3)4)25-15-11-10-14-23(24)25/h10-11,14-15,19H,5-9,12-13,16-18H2,1-4H3,(H,28,31)/b22-19+
InChIKeyXXRLIGWROLDOLS-ZBJSNUHESA-N
MW422.62 g/mol
LogP5.29
Rot. Bonds13

About (E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide

(E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide (PubChem CID 25224808) has the molecular formula C26H38N4O and a molecular weight of 422.62 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide
PubChem CID25224808
Molecular FormulaC26H38N4O
Molecular Weight422.62 g/mol
Exact Mass422.30
IUPAC Name(E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CCCN(C)C)c2ccccc12
InChIInChI=1S/C26H38N4O/c1-5-6-7-8-9-12-16-28-26(31)22(20-27)19-24-21(2)30(18-13-17-29(3)4)25-15-11-10-14-23(24)25/h10-11,14-15,19H,5-9,12-13,16-18H2,1-4H3,(H,28,31)/b22-19+
InChIKeyXXRLIGWROLDOLS-ZBJSNUHESA-N
XLogP5.29
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.29
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'}

Analyze (E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide (CID 25224808) is (E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide is CCCCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CCCN(C)C)c2ccccc12.
What is the InChIKey of (E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide?
The InChIKey is XXRLIGWROLDOLS-ZBJSNUHESA-N. The full InChI is InChI=1S/C26H38N4O/c1-5-6-7-8-9-12-16-28-26(31)22(20-27)19-24-21(2)30(18-13-17-29(3)4)25-15-11-10-14-23(24)25/h10-11,14-15,19H,5-9,12-13,16-18H2,1-4H3,(H,28,31)/b22-19+.
What are the key properties of (E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide?
(E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide has a molecular weight of 422.62 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide is sourced from PubChem (CID 25224808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).