3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate

C25H29N3O2 — CID 53441013

IUPAC3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate
SMILESCC(=O)[O-].CN(CCC#N)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C23H26N3.C2H4O2/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;1-2(3)4/h5-6,8-15H,7,17H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyBKBFMSIYWJCZCJ-UHFFFAOYSA-M
MW403.53 g/mol
LogP3.51
Rot. Bonds5

About 3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate

3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate (PubChem CID 53441013) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate.

Molecular Properties

Compound Name3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate
PubChem CID53441013
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate
SMILESCC(=O)[O-].CN(CCC#N)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C23H26N3.C2H4O2/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;1-2(3)4/h5-6,8-15H,7,17H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyBKBFMSIYWJCZCJ-UHFFFAOYSA-M
XLogP3.51
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate 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 3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate?
The IUPAC name of 3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate (CID 53441013) is 3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate.
What is the SMILES notation for 3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate?
The canonical SMILES for 3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate is CC(=O)[O-].CN(CCC#N)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate?
The InChIKey is BKBFMSIYWJCZCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N3.C2H4O2/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;1-2(3)4/h5-6,8-15H,7,17H2,1-4H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate?
3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate has a molecular weight of 403.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile acetate is sourced from PubChem (CID 53441013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).