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

C33H27ClF3N3OS — CID 71492977

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

(2-chloro-4-pyridinyl)-[1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 71492977) has the molecular formula C33H27ClF3N3OS and a molecular weight of 606.11 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(2,4-difluorophenyl)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-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
• PubChem CID: 71492977
• Molecular Formula: C33H27ClF3N3OS
• Molecular Weight: 606.11 g/mol
• Exact Mass: 605.15
• IUPAC Name: (2-chloro-4-pyridinyl)-[1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
• SMILES: O=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(F)cc3F)CC2)c2cc(Sc3ccc(F)cc3)ccc21
• InChI: InChI=1S/C33H27ClF3N3OS/c34-31-18-23(11-14-38-31)32(41)40-21-33(28-20-27(9-10-30(28)40)42-26-7-5-24(35)6-8-26)12-16-39(17-13-33)15-1-2-22-3-4-25(36)19-29(22)37/h1-11,14,18-20H,12-13,15-17,21H2/b2-1+
• InChIKey: HUOWJHKIDMEGQS-OWOJBTEDSA-N
• XLogP: 8.01
• 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	606.11
LogP ≤ 5	8.01
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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 71492977) is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone is O=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(F)cc3F)CC2)c2cc(Sc3ccc(F)cc3)ccc21.

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

The InChIKey is HUOWJHKIDMEGQS-OWOJBTEDSA-N. The full InChI is InChI=1S/C33H27ClF3N3OS/c34-31-18-23(11-14-38-31)32(41)40-21-33(28-20-27(9-10-30(28)40)42-26-7-5-24(35)6-8-26)12-16-39(17-13-33)15-1-2-22-3-4-25(36)19-29(22)37/h1-11,14,18-20H,12-13,15-17,21H2/b2-1+.

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

(2-chloro-4-pyridinyl)-[1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 606.11 g/mol, XLogP of 8.01, 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-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 71492977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).