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

C33H28ClF2N3OS — CID 71492976

IUPAC(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESO=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(F)cc3)CC2)c2cc(Sc3ccc(F)cc3)ccc21
InChIInChI=1S/C33H28ClF2N3OS/c34-31-20-24(13-16-37-31)32(40)39-22-33(14-18-38(19-15-33)17-1-2-23-3-5-25(35)6-4-23)29-21-28(11-12-30(29)39)41-27-9-7-26(36)8-10-27/h1-13,16,20-21H,14-15,17-19,22H2/b2-1+
InChIKeyHZEOJUHCXVQDLG-OWOJBTEDSA-N
MW588.12 g/mol
LogP7.87
Rot. Bonds6

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

(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 71492976) has the molecular formula C33H28ClF2N3OS and a molecular weight of 588.12 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)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-(4-fluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
PubChem CID71492976
Molecular FormulaC33H28ClF2N3OS
Molecular Weight588.12 g/mol
Exact Mass587.16
IUPAC Name(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESO=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(F)cc3)CC2)c2cc(Sc3ccc(F)cc3)ccc21
InChIInChI=1S/C33H28ClF2N3OS/c34-31-20-24(13-16-37-31)32(40)39-22-33(14-18-38(19-15-33)17-1-2-23-3-5-25(35)6-4-23)29-21-28(11-12-30(29)39)41-27-9-7-26(36)8-10-27/h1-13,16,20-21H,14-15,17-19,22H2/b2-1+
InChIKeyHZEOJUHCXVQDLG-OWOJBTEDSA-N
XLogP7.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.12
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)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-(4-fluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 71492976) is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)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)cc3)CC2)c2cc(Sc3ccc(F)cc3)ccc21.
What is the InChIKey of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The InChIKey is HZEOJUHCXVQDLG-OWOJBTEDSA-N. The full InChI is InChI=1S/C33H28ClF2N3OS/c34-31-20-24(13-16-37-31)32(40)39-22-33(14-18-38(19-15-33)17-1-2-23-3-5-25(35)6-4-23)29-21-28(11-12-30(29)39)41-27-9-7-26(36)8-10-27/h1-13,16,20-21H,14-15,17-19,22H2/b2-1+.
What are the key properties of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 588.12 g/mol, XLogP of 7.87, 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-(4-fluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 71492976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).