[1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone

C36H37FN3OS+ — CID 89401164

About [1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone

[1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone (PubChem CID 89401164) has the molecular formula C36H37FN3OS+ and a molecular weight of 578.78 g/mol. Its IUPAC name is [1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone.

Molecular Properties

• Compound Name: [1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone
• PubChem CID: 89401164
• Molecular Formula: C36H37FN3OS+
• Molecular Weight: 578.78 g/mol
• Exact Mass: 578.26
• IUPAC Name: [1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone
• SMILES: Cc1cc(C(=O)[N+]2(C/C=C/c3ccc(C)c(C)c3)CC3(CCNCC3)c3cc(Sc4ccc(F)cc4)ccc32)ccn1
• InChI: InChI=1S/C36H37FN3OS/c1-25-6-7-28(21-26(25)2)5-4-20-40(35(41)29-14-17-39-27(3)22-29)24-36(15-18-38-19-16-36)33-23-32(12-13-34(33)40)42-31-10-8-30(37)9-11-31/h4-14,17,21-23,38H,15-16,18-20,24H2,1-3H3/q+1/b5-4+
• InChIKey: JEPYNNJZYVISOP-SNAWJCMRSA-N
• XLogP: 7.79
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.78
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone?

The IUPAC name of [1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone (CID 89401164) is [1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone.

What is the SMILES notation for [1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone?

The canonical SMILES for [1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone is Cc1cc(C(=O)[N+]2(C/C=C/c3ccc(C)c(C)c3)CC3(CCNCC3)c3cc(Sc4ccc(F)cc4)ccc32)ccn1.

What is the InChIKey of [1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone?

The InChIKey is JEPYNNJZYVISOP-SNAWJCMRSA-N. The full InChI is InChI=1S/C36H37FN3OS/c1-25-6-7-28(21-26(25)2)5-4-20-40(35(41)29-14-17-39-27(3)22-29)24-36(15-18-38-19-16-36)33-23-32(12-13-34(33)40)42-31-10-8-30(37)9-11-31/h4-14,17,21-23,38H,15-16,18-20,24H2,1-3H3/q+1/b5-4+.

What are the key properties of [1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone?

[1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone has a molecular weight of 578.78 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 89401164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).