ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate

C33H32F3N3O4 — CID 143770688

About ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate

ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate (PubChem CID 143770688) has the molecular formula C33H32F3N3O4 and a molecular weight of 591.63 g/mol. Its IUPAC name is ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
• PubChem CID: 143770688
• Molecular Formula: C33H32F3N3O4
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.23
• IUPAC Name: ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(CC(F)(F)F)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C=O)cc3n2C1
• InChI: InChI=1S/C33H32F3N3O4/c1-3-43-32(41)27-16-37-39(19-33(34,35)36)30(27)23-14-22-15-24(42-2)10-12-25(22)31-29(21-7-5-4-6-8-21)26-11-9-20(18-40)13-28(26)38(31)17-23/h9-16,18,21H,3-8,17,19H2,1-2H3
• InChIKey: ISVYOUNSXPXJBN-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 75.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate (CID 143770688) is ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(F)(F)F)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C=O)cc3n2C1.

What is the InChIKey of ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?

The InChIKey is ISVYOUNSXPXJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O4/c1-3-43-32(41)27-16-37-39(19-33(34,35)36)30(27)23-14-22-15-24(42-2)10-12-25(22)31-29(21-7-5-4-6-8-21)26-11-9-20(18-40)13-28(26)38(31)17-23/h9-16,18,21H,3-8,17,19H2,1-2H3.

What are the key properties of ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?

ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate has a molecular weight of 591.63 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 143770688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).