1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole

C55H54N6+2 — CID 18721029

IUPAC1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole
SMILESCc1cc(/C=C/c2cc[n+](CCCn3cc(-c4cn(C)c5ccccc45)c4ccccc43)c(C)c2)cc[n+]1CCCCn1cc(-c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C55H54N6/c1-40-34-42(26-32-58(40)28-13-14-29-60-38-50(46-18-7-11-22-54(46)60)48-36-56(3)52-20-9-5-16-44(48)52)24-25-43-27-33-59(41(2)35-43)30-15-31-61-39-51(47-19-8-12-23-55(47)61)49-37-57(4)53-21-10-6-17-45(49)53/h5-12,16-27,32-39H,13-15,28-31H2,1-4H3/q+2/b25-24+
InChIKeyWWSKTOIHFPDFCL-OCOZRVBESA-N
MW799.08 g/mol
LogP11.85
Rot. Bonds13

About 1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole

1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole (PubChem CID 18721029) has the molecular formula C55H54N6+2 and a molecular weight of 799.08 g/mol. Its IUPAC name is 1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole.

Molecular Properties

Compound Name1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole
PubChem CID18721029
Molecular FormulaC55H54N6+2
Molecular Weight799.08 g/mol
Exact Mass798.44
IUPAC Name1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole
SMILESCc1cc(/C=C/c2cc[n+](CCCn3cc(-c4cn(C)c5ccccc45)c4ccccc43)c(C)c2)cc[n+]1CCCCn1cc(-c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C55H54N6/c1-40-34-42(26-32-58(40)28-13-14-29-60-38-50(46-18-7-11-22-54(46)60)48-36-56(3)52-20-9-5-16-44(48)52)24-25-43-27-33-59(41(2)35-43)30-15-31-61-39-51(47-19-8-12-23-55(47)61)49-37-57(4)53-21-10-6-17-45(49)53/h5-12,16-27,32-39H,13-15,28-31H2,1-4H3/q+2/b25-24+
InChIKeyWWSKTOIHFPDFCL-OCOZRVBESA-N
XLogP11.85
TPSA27.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.08
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole with MolForge

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

Launch Full Analysis

Related Compounds

Latrepirdine
CID 197033
meso-Tetrakis(2-N-methylpyridyl)porphine
CID 135398505
Decussine
CID 156336
NOP agonist-2
CID 129188443
5,10,15,20-Tetra(1-methyl-4-pyridyl)-porphyrin
CID 4234
1-(4-Fluoro-phenyl)-3-[4-(4-phenyl-piperidin-1-yl)-butyl]-1H-indole
CID 10342427
2-Methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186429
2,8-dimethyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 621659
Latrepirdine Dihydrochloride
CID 23729232
Benzindopyrine
CID 21770
2-(1-methyl-1H-indol-3-yl)-2-{5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}ethan-1-amine
CID 23646980
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole?
The IUPAC name of 1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole (CID 18721029) is 1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole.
What is the SMILES notation for 1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole?
The canonical SMILES for 1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole is Cc1cc(/C=C/c2cc[n+](CCCn3cc(-c4cn(C)c5ccccc45)c4ccccc43)c(C)c2)cc[n+]1CCCCn1cc(-c2cn(C)c3ccccc23)c2ccccc21.
What is the InChIKey of 1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole?
The InChIKey is WWSKTOIHFPDFCL-OCOZRVBESA-N. The full InChI is InChI=1S/C55H54N6/c1-40-34-42(26-32-58(40)28-13-14-29-60-38-50(46-18-7-11-22-54(46)60)48-36-56(3)52-20-9-5-16-44(48)52)24-25-43-27-33-59(41(2)35-43)30-15-31-61-39-51(47-19-8-12-23-55(47)61)49-37-57(4)53-21-10-6-17-45(49)53/h5-12,16-27,32-39H,13-15,28-31H2,1-4H3/q+2/b25-24+.
What are the key properties of 1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole?
1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole has a molecular weight of 799.08 g/mol, XLogP of 11.85, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-[3-[2-methyl-4-[(E)-2-[2-methyl-1-[4-[3-(1-methylindol-3-yl)indol-1-yl]butyl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium-1-yl]propyl]indol-3-yl]indole is sourced from PubChem (CID 18721029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).