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

C28H26Cl3N3O — CID 76609022

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

[5-chloro-1'-[3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-azepane]-1-yl]-(2-chloro-4-pyridinyl)methanone (PubChem CID 76609022) has the molecular formula C28H26Cl3N3O and a molecular weight of 526.90 g/mol. Its IUPAC name is [5-chloro-1'-[3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-azepane]-1-yl]-(2-chloro-4-pyridinyl)methanone.

Molecular Properties

• Compound Name: [5-chloro-1'-[3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-azepane]-1-yl]-(2-chloro-4-pyridinyl)methanone
• PubChem CID: 76609022
• Molecular Formula: C28H26Cl3N3O
• Molecular Weight: 526.90 g/mol
• Exact Mass: 525.11
• IUPAC Name: [5-chloro-1'-[3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-azepane]-1-yl]-(2-chloro-4-pyridinyl)methanone
• SMILES: O=C(c1ccnc(Cl)c1)N1CC2(CCCN(CC=Cc3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21
• InChI: InChI=1S/C28H26Cl3N3O/c29-22-6-4-20(5-7-22)3-1-14-33-15-2-11-28(12-16-33)19-34(25-9-8-23(30)18-24(25)28)27(35)21-10-13-32-26(31)17-21/h1,3-10,13,17-18H,2,11-12,14-16,19H2
• InChIKey: HZEDORBLPHGDGZ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.90
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-chloro-1'-[3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-azepane]-1-yl]-(2-chloro-4-pyridinyl)methanone (CID 76609022) is [5-chloro-1'-[3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-azepane]-1-yl]-(2-chloro-4-pyridinyl)methanone.

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

The canonical SMILES for [5-chloro-1'-[3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-azepane]-1-yl]-(2-chloro-4-pyridinyl)methanone is O=C(c1ccnc(Cl)c1)N1CC2(CCCN(CC=Cc3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.

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

The InChIKey is HZEDORBLPHGDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl3N3O/c29-22-6-4-20(5-7-22)3-1-14-33-15-2-11-28(12-16-33)19-34(25-9-8-23(30)18-24(25)28)27(35)21-10-13-32-26(31)17-21/h1,3-10,13,17-18H,2,11-12,14-16,19H2.

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

[5-chloro-1'-[3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-azepane]-1-yl]-(2-chloro-4-pyridinyl)methanone has a molecular weight of 526.90 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-1'-[3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-azepane]-1-yl]-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 76609022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).