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

C28H24Cl2N4O — CID 58046566

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

[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-isocyanospiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (PubChem CID 58046566) has the molecular formula C28H24Cl2N4O and a molecular weight of 503.43 g/mol. Its IUPAC name is [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-isocyanospiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.

Molecular Properties

• Compound Name: [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-isocyanospiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
• PubChem CID: 58046566
• Molecular Formula: C28H24Cl2N4O
• Molecular Weight: 503.43 g/mol
• Exact Mass: 502.13
• IUPAC Name: [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-isocyanospiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
• SMILES: [C-]#[N+]c1ccc2c(c1)C1(CCN(C/C=C/c3ccc(Cl)cc3)CC1)CN2C(=O)c1ccnc(Cl)c1
• InChI: InChI=1S/C28H24Cl2N4O/c1-31-23-8-9-25-24(18-23)28(19-34(25)27(35)21-10-13-32-26(30)17-21)11-15-33(16-12-28)14-2-3-20-4-6-22(29)7-5-20/h2-10,13,17-18H,11-12,14-16,19H2/b3-2+
• InChIKey: YEHXRZNXAQMHQW-NSCUHMNNSA-N
• XLogP: 6.65
• TPSA: 40.80 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-isocyanospiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (CID 58046566) is [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-isocyanospiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.

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

The canonical SMILES for [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-isocyanospiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is [C-]#[N+]c1ccc2c(c1)C1(CCN(C/C=C/c3ccc(Cl)cc3)CC1)CN2C(=O)c1ccnc(Cl)c1.

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

The InChIKey is YEHXRZNXAQMHQW-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H24Cl2N4O/c1-31-23-8-9-25-24(18-23)28(19-34(25)27(35)21-10-13-32-26(30)17-21)11-15-33(16-12-28)14-2-3-20-4-6-22(29)7-5-20/h2-10,13,17-18H,11-12,14-16,19H2/b3-2+.

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

[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-isocyanospiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone has a molecular weight of 503.43 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-isocyanospiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 58046566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).