methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate

C27H35N2O3S+ — CID 74060203

About methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate

methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 74060203) has the molecular formula C27H35N2O3S+ and a molecular weight of 467.66 g/mol. Its IUPAC name is methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
• PubChem CID: 74060203
• Molecular Formula: C27H35N2O3S+
• Molecular Weight: 467.66 g/mol
• Exact Mass: 467.24
• IUPAC Name: methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
• SMILES: COS(=O)(=O)CCCC[N+]1=C(C=Cc2ccc(N3CCCC3)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C27H35N2O3S/c1-27(2)24-10-4-5-11-25(24)29(20-8-9-21-33(30,31)32-3)26(27)17-14-22-12-15-23(16-13-22)28-18-6-7-19-28/h4-5,10-17H,6-9,18-21H2,1-3H3/q+1
• InChIKey: TYCROHIEXQNZAR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 49.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate?

The IUPAC name of methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate (CID 74060203) is methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate.

What is the SMILES notation for methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate?

The canonical SMILES for methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate is COS(=O)(=O)CCCC[N+]1=C(C=Cc2ccc(N3CCCC3)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate?

The InChIKey is TYCROHIEXQNZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N2O3S/c1-27(2)24-10-4-5-11-25(24)29(20-8-9-21-33(30,31)32-3)26(27)17-14-22-12-15-23(16-13-22)28-18-6-7-19-28/h4-5,10-17H,6-9,18-21H2,1-3H3/q+1.

What are the key properties of methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate?

methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 467.66 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 74060203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).