3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide

C29H28F3IN2 — CID 73164059

About 3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide

3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide (PubChem CID 73164059) has the molecular formula C29H28F3IN2 and a molecular weight of 588.46 g/mol. Its IUPAC name is 3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide.

Molecular Properties

• Compound Name: 3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide
• PubChem CID: 73164059
• Molecular Formula: C29H28F3IN2
• Molecular Weight: 588.46 g/mol
• Exact Mass: 588.12
• IUPAC Name: 3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide
• SMILES: CC1(C)C(C=Cc2ccc(N3CCCC3)cc2)=[N+](Cc2cc(F)c(F)c(F)c2)c2ccccc21.[I-]
• InChI: InChI=1S/C29H28F3N2.HI/c1-29(2)23-7-3-4-8-26(23)34(19-21-17-24(30)28(32)25(31)18-21)27(29)14-11-20-9-12-22(13-10-20)33-15-5-6-16-33;/h3-4,7-14,17-18H,5-6,15-16,19H2,1-2H3;1H/q+1;/p-1
• InChIKey: CYZHTCDXMHWONF-UHFFFAOYSA-M
• XLogP: 4.00
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.46
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide?

The IUPAC name of 3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide (CID 73164059) is 3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide.

What is the SMILES notation for 3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide?

The canonical SMILES for 3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide is CC1(C)C(C=Cc2ccc(N3CCCC3)cc2)=[N+](Cc2cc(F)c(F)c(F)c2)c2ccccc21.[I-].

What is the InChIKey of 3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide?

The InChIKey is CYZHTCDXMHWONF-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28F3N2.HI/c1-29(2)23-7-3-4-8-26(23)34(19-21-17-24(30)28(32)25(31)18-21)27(29)14-11-20-9-12-22(13-10-20)33-15-5-6-16-33;/h3-4,7-14,17-18H,5-6,15-16,19H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide?

3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide has a molecular weight of 588.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide is sourced from PubChem (CID 73164059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).