(2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

C30H33Cl2N3O2 — CID 142841836

About (2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

(2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 142841836) has the molecular formula C30H33Cl2N3O2 and a molecular weight of 538.52 g/mol. Its IUPAC name is (2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
• PubChem CID: 142841836
• Molecular Formula: C30H33Cl2N3O2
• Molecular Weight: 538.52 g/mol
• Exact Mass: 537.19
• IUPAC Name: (2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
• SMILES: C=C/C=C(\C=C/COC)/C=C/CN1CCC2(CC1)CN(C(=O)C1=CC=NC(Cl)=CC1)c1ccc(Cl)cc12
• InChI: InChI=1S/C30H33Cl2N3O2/c1-3-6-23(8-5-20-37-2)7-4-17-34-18-14-30(15-19-34)22-35(27-11-10-25(31)21-26(27)30)29(36)24-9-12-28(32)33-16-13-24/h3-8,10-13,16,21H,1,9,14-15,17-20,22H2,2H3/b7-4+,8-5-,23-6-
• InChIKey: IVCWMORXRAJAAT-NGGDMSTCSA-N
• XLogP: 6.37
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?

The IUPAC name of (2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 142841836) is (2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

What is the SMILES notation for (2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?

The canonical SMILES for (2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is C=C/C=C(\C=C/COC)/C=C/CN1CCC2(CC1)CN(C(=O)C1=CC=NC(Cl)=CC1)c1ccc(Cl)cc12.

What is the InChIKey of (2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?

The InChIKey is IVCWMORXRAJAAT-NGGDMSTCSA-N. The full InChI is InChI=1S/C30H33Cl2N3O2/c1-3-6-23(8-5-20-37-2)7-4-17-34-18-14-30(15-19-34)22-35(27-11-10-25(31)21-26(27)30)29(36)24-9-12-28(32)33-16-13-24/h3-8,10-13,16,21H,1,9,14-15,17-20,22H2,2H3/b7-4+,8-5-,23-6-.

What are the key properties of (2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?

(2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 538.52 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4H-azepin-5-yl)-[5-chloro-1'-[(2E,4Z)-4-[(Z)-3-methoxyprop-1-enyl]hepta-2,4,6-trienyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 142841836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).