methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole

C27H23F3N2O3S — CID 164628669

IUPACmethanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole
SMILESCS(=O)(=O)[O-].Cn1cc(/C(=C2\C=[N+](C)c3ccccc32)c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C26H20F3N2.CH4O3S/c1-30-15-21(19-7-3-5-9-23(19)30)25(17-11-13-18(14-12-17)26(27,28)29)22-16-31(2)24-10-6-4-8-20(22)24;1-5(2,3)4/h3-16H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOBGZNHIUTIEBFD-UHFFFAOYSA-M
MW512.55 g/mol
LogP5.68
Rot. Bonds2

About methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole

methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole (PubChem CID 164628669) has the molecular formula C27H23F3N2O3S and a molecular weight of 512.55 g/mol. Its IUPAC name is methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole.

Molecular Properties

Compound Namemethanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole
PubChem CID164628669
Molecular FormulaC27H23F3N2O3S
Molecular Weight512.55 g/mol
Exact Mass512.14
IUPAC Namemethanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole
SMILESCS(=O)(=O)[O-].Cn1cc(/C(=C2\C=[N+](C)c3ccccc32)c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C26H20F3N2.CH4O3S/c1-30-15-21(19-7-3-5-9-23(19)30)25(17-11-13-18(14-12-17)26(27,28)29)22-16-31(2)24-10-6-4-8-20(22)24;1-5(2,3)4/h3-16H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOBGZNHIUTIEBFD-UHFFFAOYSA-M
XLogP5.68
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole 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 methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole?
The IUPAC name of methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole (CID 164628669) is methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole.
What is the SMILES notation for methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole?
The canonical SMILES for methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole is CS(=O)(=O)[O-].Cn1cc(/C(=C2\C=[N+](C)c3ccccc32)c2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole?
The InChIKey is OBGZNHIUTIEBFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H20F3N2.CH4O3S/c1-30-15-21(19-7-3-5-9-23(19)30)25(17-11-13-18(14-12-17)26(27,28)29)22-16-31(2)24-10-6-4-8-20(22)24;1-5(2,3)4/h3-16H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole?
methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole has a molecular weight of 512.55 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole is sourced from PubChem (CID 164628669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).