1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline

C80H91F6N7O2Si2 — CID 123247951

About 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline

1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline (PubChem CID 123247951) has the molecular formula C80H91F6N7O2Si2 and a molecular weight of 1352.81 g/mol. Its IUPAC name is 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline.

Molecular Properties

• Compound Name: 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline
• PubChem CID: 123247951
• Molecular Formula: C80H91F6N7O2Si2
• Molecular Weight: 1352.81 g/mol
• Exact Mass: 1351.67
• IUPAC Name: 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline
• SMILES: CC(C)[Si](C(C)C)(C(C)C)n1cc(Cc2ccc(CC(=O)Cc3cccc(C(F)(F)F)c3)cc2)c2cccnc21.CC(C)[Si](C(C)C)(C(C)C)n1cc(Cc2ccc(N)cc2)c2cccnc21.O=C(Cc1ccc(Cc2c[nH]c3ncccc23)cc1)Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C33H39F3N2OSi.C24H19F3N2O.C23H33N3Si/c1-22(2)40(23(3)4,24(5)6)38-21-28(31-11-8-16-37-32(31)38)17-25-12-14-26(15-13-25)19-30(39)20-27-9-7-10-29(18-27)33(34,35)36;25-24(26,27)20-4-1-3-18(12-20)14-21(30)13-17-8-6-16(7-9-17)11-19-15-29-23-22(19)5-2-10-28-23;1-16(2)27(17(3)4,18(5)6)26-15-20(22-8-7-13-25-23(22)26)14-19-9-11-21(24)12-10-19/h7-16,18,21-24H,17,19-20H2,1-6H3;1-10,12,15H,11,13-14H2,(H,28,29);7-13,15-18H,14,24H2,1-6H3
• InChIKey: HNBFPMVBLVBPCT-UHFFFAOYSA-N
• XLogP: 20.78
• TPSA: 124.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1352.81
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline?

The IUPAC name of 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline (CID 123247951) is 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline.

What is the SMILES notation for 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline?

The canonical SMILES for 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline is CC(C)[Si](C(C)C)(C(C)C)n1cc(Cc2ccc(CC(=O)Cc3cccc(C(F)(F)F)c3)cc2)c2cccnc21.CC(C)[Si](C(C)C)(C(C)C)n1cc(Cc2ccc(N)cc2)c2cccnc21.O=C(Cc1ccc(Cc2c[nH]c3ncccc23)cc1)Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline?

The InChIKey is HNBFPMVBLVBPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N2OSi.C24H19F3N2O.C23H33N3Si/c1-22(2)40(23(3)4,24(5)6)38-21-28(31-11-8-16-37-32(31)38)17-25-12-14-26(15-13-25)19-30(39)20-27-9-7-10-29(18-27)33(34,35)36;25-24(26,27)20-4-1-3-18(12-20)14-21(30)13-17-8-6-16(7-9-17)11-19-15-29-23-22(19)5-2-10-28-23;1-16(2)27(17(3)4,18(5)6)26-15-20(22-8-7-13-25-23(22)26)14-19-9-11-21(24)12-10-19/h7-16,18,21-24H,17,19-20H2,1-6H3;1-10,12,15H,11,13-14H2,(H,28,29);7-13,15-18H,14,24H2,1-6H3.

What are the key properties of 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline?

1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline has a molecular weight of 1352.81 g/mol, XLogP of 20.78, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propan-2-one;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline is sourced from PubChem (CID 123247951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).