4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C72H74BF10IN8O2 — CID 159669628

About 4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 159669628) has the molecular formula C72H74BF10IN8O2 and a molecular weight of 1411.13 g/mol. Its IUPAC name is 4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

• Compound Name: 4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• PubChem CID: 159669628
• Molecular Formula: C72H74BF10IN8O2
• Molecular Weight: 1411.13 g/mol
• Exact Mass: 1410.49
• IUPAC Name: 4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• SMILES: CC1(C)OB(c2ccc(F)c3[nH]ccc23)OC1(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1I)CN(Cc1ccc(C(F)(F)F)cc1F)C2(C)C
• InChI: InChI=1S/C33H31F5N4.C25H26F4IN3.C14H17BFNO2/c1-5-19-8-7-9-20(6-2)29(19)42-30(24-12-13-26(34)28-23(24)14-15-39-28)25-18-41(32(3,4)31(25)40-42)17-21-10-11-22(16-27(21)35)33(36,37)38;1-5-15-8-7-9-16(6-2)21(15)33-23(30)19-14-32(24(3,4)22(19)31-33)13-17-10-11-18(12-20(17)26)25(27,28)29;1-13(2)14(3,4)19-15(18-13)10-5-6-11(16)12-9(10)7-8-17-12/h7-16,39H,5-6,17-18H2,1-4H3;7-12H,5-6,13-14H2,1-4H3;5-8,17H,1-4H3
• InChIKey: MTVJEEJOHKMLQO-UHFFFAOYSA-N
• XLogP: 18.31
• TPSA: 92.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1411.13
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The IUPAC name of 4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 159669628) is 4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

What is the SMILES notation for 4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The canonical SMILES for 4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is CC1(C)OB(c2ccc(F)c3[nH]ccc23)OC1(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1I)CN(Cc1ccc(C(F)(F)F)cc1F)C2(C)C.

What is the InChIKey of 4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The InChIKey is MTVJEEJOHKMLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F5N4.C25H26F4IN3.C14H17BFNO2/c1-5-19-8-7-9-20(6-2)29(19)42-30(24-12-13-26(34)28-23(24)14-15-39-28)25-18-41(32(3,4)31(25)40-42)17-21-10-11-22(16-27(21)35)33(36,37)38;1-5-15-8-7-9-16(6-2)21(15)33-23(30)19-14-32(24(3,4)22(19)31-33)13-17-10-11-18(12-20(17)26)25(27,28)29;1-13(2)14(3,4)19-15(18-13)10-5-6-11(16)12-9(10)7-8-17-12/h7-16,39H,5-6,17-18H2,1-4H3;7-12H,5-6,13-14H2,1-4H3;5-8,17H,1-4H3.

What are the key properties of 4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 1411.13 g/mol, XLogP of 18.31, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;2-(2,6-diethylphenyl)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 159669628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).