tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C37H40F3N3O5 — CID 59133903

About tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 59133903) has the molecular formula C37H40F3N3O5 and a molecular weight of 663.74 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
• PubChem CID: 59133903
• Molecular Formula: C37H40F3N3O5
• Molecular Weight: 663.74 g/mol
• Exact Mass: 663.29
• IUPAC Name: tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
• SMILES: CCOC(=O)c1cnn(CC(F)(F)F)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
• InChI: InChI=1S/C37H40F3N3O5/c1-6-47-35(45)29-19-41-43(21-37(38,39)40)32(29)25-16-24-17-26(46-5)13-15-27(24)33-31(22-10-8-7-9-11-22)28-14-12-23(18-30(28)42(33)20-25)34(44)48-36(2,3)4/h12-19,22H,6-11,20-21H2,1-5H3
• InChIKey: ZEZAIOZYAYCXEN-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 84.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.74
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The IUPAC name of tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 59133903) is tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

What is the SMILES notation for tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

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

What is the InChIKey of tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The InChIKey is ZEZAIOZYAYCXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N3O5/c1-6-47-35(45)29-19-41-43(21-37(38,39)40)32(29)25-16-24-17-26(46-5)13-15-27(24)33-31(22-10-8-7-9-11-22)28-14-12-23(18-30(28)42(33)20-25)34(44)48-36(2,3)4/h12-19,22H,6-11,20-21H2,1-5H3.

What are the key properties of tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 663.74 g/mol, XLogP of 8.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 59133903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).