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

C28H27ClFN3O2 — CID 53344855

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

(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 53344855) has the molecular formula C28H27ClFN3O2 and a molecular weight of 491.99 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-methoxyspiro[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-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
• PubChem CID: 53344855
• Molecular Formula: C28H27ClFN3O2
• Molecular Weight: 491.99 g/mol
• Exact Mass: 491.18
• IUPAC Name: (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
• SMILES: COc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(F)cc3)CC1)CN2C(=O)c1ccnc(Cl)c1
• InChI: InChI=1S/C28H27ClFN3O2/c1-35-23-8-9-25-24(18-23)28(19-33(25)27(34)21-10-13-31-26(29)17-21)11-15-32(16-12-28)14-2-3-20-4-6-22(30)7-5-20/h2-10,13,17-18H,11-12,14-16,19H2,1H3/b3-2+
• InChIKey: CJUDRFZRIIERNU-NSCUHMNNSA-N
• XLogP: 5.59
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.99
LogP ≤ 5	5.59
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-(4-fluorophenyl)prop-2-enyl]-5-methoxyspiro[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-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 53344855) is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-methoxyspiro[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-methoxyspiro[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-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone is COc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(F)cc3)CC1)CN2C(=O)c1ccnc(Cl)c1.

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

The InChIKey is CJUDRFZRIIERNU-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H27ClFN3O2/c1-35-23-8-9-25-24(18-23)28(19-33(25)27(34)21-10-13-31-26(29)17-21)11-15-32(16-12-28)14-2-3-20-4-6-22(30)7-5-20/h2-10,13,17-18H,11-12,14-16,19H2,1H3/b3-2+.

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

(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 491.99 g/mol, XLogP of 5.59, 5 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-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 53344855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).