3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate

C25H22N2O3S — CID 160524164

IUPAC3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate
SMILESCS(=O)(=O)[O-].Cc1ccc(C(=C2C=[NH+]c3ccccc32)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H18N2.CH4O3S/c1-16-10-12-17(13-11-16)24(20-14-25-22-8-4-2-6-18(20)22)21-15-26-23-9-5-3-7-19(21)23;1-5(2,3)4/h2-15,25H,1H3;1H3,(H,2,3,4)
InChIKeyAMMVMWDIXNIRKX-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.39
Rot. Bonds2

About 3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate

3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate (PubChem CID 160524164) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate.

Molecular Properties

Compound Name3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate
PubChem CID160524164
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate
SMILESCS(=O)(=O)[O-].Cc1ccc(C(=C2C=[NH+]c3ccccc32)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H18N2.CH4O3S/c1-16-10-12-17(13-11-16)24(20-14-25-22-8-4-2-6-18(20)22)21-15-26-23-9-5-3-7-19(21)23;1-5(2,3)4/h2-15,25H,1H3;1H3,(H,2,3,4)
InChIKeyAMMVMWDIXNIRKX-UHFFFAOYSA-N
XLogP3.39
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-indol-1-ium-3-ylidene-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-indole
CID 155772383
3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole
CID 155772227
3-[(Z)-indol-1-ium-3-ylidene-(3-methoxyphenyl)methyl]-1H-indole
CID 155772366
4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol
CID 162212810
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
CID 169425143
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride
CID 158099261
3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole
CID 155772278
3-[2,2-difluoro-1-(4-methylphenyl)ethenyl]-1H-indole
CID 172643302
1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione
CID 160732644
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3282092
3-[1H-indol-3-yl(phenyl)methylidene]-1H-indol-2-one
CID 90891015

Frequently Asked Questions

What is the IUPAC name of 3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate?
The IUPAC name of 3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate (CID 160524164) is 3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate.
What is the SMILES notation for 3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate?
The canonical SMILES for 3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate is CS(=O)(=O)[O-].Cc1ccc(C(=C2C=[NH+]c3ccccc32)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate?
The InChIKey is AMMVMWDIXNIRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2.CH4O3S/c1-16-10-12-17(13-11-16)24(20-14-25-22-8-4-2-6-18(20)22)21-15-26-23-9-5-3-7-19(21)23;1-5(2,3)4/h2-15,25H,1H3;1H3,(H,2,3,4).
What are the key properties of 3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate?
3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate has a molecular weight of 430.53 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate is sourced from PubChem (CID 160524164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).