(2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone

C28H27ClN2O — CID 58641839

About (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone

(2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone (PubChem CID 58641839) has the molecular formula C28H27ClN2O and a molecular weight of 442.99 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone
• PubChem CID: 58641839
• Molecular Formula: C28H27ClN2O
• Molecular Weight: 442.99 g/mol
• Exact Mass: 442.18
• IUPAC Name: (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone
• SMILES: O=C(c1ccnc(Cl)c1)N1CC2(CCC(C/C=C/c3ccccc3)CC2)c2ccccc21
• InChI: InChI=1S/C28H27ClN2O/c29-26-19-23(15-18-30-26)27(32)31-20-28(24-11-4-5-12-25(24)31)16-13-22(14-17-28)10-6-9-21-7-2-1-3-8-21/h1-9,11-12,15,18-19,22H,10,13-14,16-17,20H2/b9-6+
• InChIKey: BBGTXMKGNZADHB-RMKNXTFCSA-N
• XLogP: 6.93
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.99
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone?

The IUPAC name of (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone (CID 58641839) is (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone.

What is the SMILES notation for (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone?

The canonical SMILES for (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone is O=C(c1ccnc(Cl)c1)N1CC2(CCC(C/C=C/c3ccccc3)CC2)c2ccccc21.

What is the InChIKey of (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone?

The InChIKey is BBGTXMKGNZADHB-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H27ClN2O/c29-26-19-23(15-18-30-26)27(32)31-20-28(24-11-4-5-12-25(24)31)16-13-22(14-17-28)10-6-9-21-7-2-1-3-8-21/h1-9,11-12,15,18-19,22H,10,13-14,16-17,20H2/b9-6+.

What are the key properties of (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone?

(2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone has a molecular weight of 442.99 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone is sourced from PubChem (CID 58641839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).