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

C33H32F3N3O5 — CID 59133960

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

13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 59133960) has the molecular formula C33H32F3N3O5 and a molecular weight of 607.63 g/mol. Its IUPAC name is 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• PubChem CID: 59133960
• Molecular Formula: C33H32F3N3O5
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.23
• IUPAC Name: 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• SMILES: CCOC(=O)c1cnn(CC(F)(F)F)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
• InChI: InChI=1S/C33H32F3N3O5/c1-3-44-32(42)26-16-37-39(18-33(34,35)36)29(26)22-13-21-14-23(43-2)10-12-24(21)30-28(19-7-5-4-6-8-19)25-11-9-20(31(40)41)15-27(25)38(30)17-22/h9-16,19H,3-8,17-18H2,1-2H3,(H,40,41)
• InChIKey: URABQJNSMHSBSD-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 95.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 59133960) is 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

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

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

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

The InChIKey is URABQJNSMHSBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O5/c1-3-44-32(42)26-16-37-39(18-33(34,35)36)29(26)22-13-21-14-23(43-2)10-12-24(21)30-28(19-7-5-4-6-8-19)25-11-9-20(31(40)41)15-27(25)38(30)17-22/h9-16,19H,3-8,17-18H2,1-2H3,(H,40,41).

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

13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 607.63 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-6-[4-ethoxycarbonyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 59133960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).