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

C35H33ClFN3OS — CID 71492606

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

(2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 71492606) has the molecular formula C35H33ClFN3OS and a molecular weight of 598.19 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
• PubChem CID: 71492606
• Molecular Formula: C35H33ClFN3OS
• Molecular Weight: 598.19 g/mol
• Exact Mass: 597.20
• IUPAC Name: (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
• SMILES: Cc1ccc(/C=C/CN2CCC3(CC2)CN(C(=O)c2ccnc(Cl)c2)c2ccc(Sc4ccc(F)cc4)cc23)cc1C
• InChI: InChI=1S/C35H33ClFN3OS/c1-24-5-6-26(20-25(24)2)4-3-17-39-18-14-35(15-19-39)23-40(34(41)27-13-16-38-33(36)21-27)32-12-11-30(22-31(32)35)42-29-9-7-28(37)8-10-29/h3-13,16,20-22H,14-15,17-19,23H2,1-2H3/b4-3+
• InChIKey: XCEDUMVHEFYTIN-ONEGZZNKSA-N
• XLogP: 8.35
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.19
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 71492606) is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

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

The canonical SMILES for (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone is Cc1ccc(/C=C/CN2CCC3(CC2)CN(C(=O)c2ccnc(Cl)c2)c2ccc(Sc4ccc(F)cc4)cc23)cc1C.

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

The InChIKey is XCEDUMVHEFYTIN-ONEGZZNKSA-N. The full InChI is InChI=1S/C35H33ClFN3OS/c1-24-5-6-26(20-25(24)2)4-3-17-39-18-14-35(15-19-39)23-40(34(41)27-13-16-38-33(36)21-27)32-12-11-30(22-31(32)35)42-29-9-7-28(37)8-10-29/h3-13,16,20-22H,14-15,17-19,23H2,1-2H3/b4-3+.

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

(2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 598.19 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 71492606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).