[4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol

C33H40ClFN4O3Si — CID 66888057

About [4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol

[4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol (PubChem CID 66888057) has the molecular formula C33H40ClFN4O3Si and a molecular weight of 623.25 g/mol. Its IUPAC name is [4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol.

Molecular Properties

• Compound Name: [4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol
• PubChem CID: 66888057
• Molecular Formula: C33H40ClFN4O3Si
• Molecular Weight: 623.25 g/mol
• Exact Mass: 622.25
• IUPAC Name: [4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol
• SMILES: COc1cc(C(O)c2cn([Si](C(C)C)(C(C)C)C(C)C)c3ncc(Cl)cc23)c(F)cc1OC(C)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C33H40ClFN4O3Si/c1-18(2)43(19(3)4,20(5)6)39-17-25(23-13-22(34)16-36-33(23)39)31(40)24-14-29(41-8)30(15-26(24)35)42-21(7)32-37-27-11-9-10-12-28(27)38-32/h9-21,31,40H,1-8H3,(H,37,38)
• InChIKey: PLOWKSZGVXLGKU-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 85.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.25
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?

The IUPAC name of [4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol (CID 66888057) is [4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol.

What is the SMILES notation for [4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?

The canonical SMILES for [4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol is COc1cc(C(O)c2cn([Si](C(C)C)(C(C)C)C(C)C)c3ncc(Cl)cc23)c(F)cc1OC(C)c1nc2ccccc2[nH]1.

What is the InChIKey of [4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?

The InChIKey is PLOWKSZGVXLGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClFN4O3Si/c1-18(2)43(19(3)4,20(5)6)39-17-25(23-13-22(34)16-36-33(23)39)31(40)24-14-29(41-8)30(15-26(24)35)42-21(7)32-37-27-11-9-10-12-28(27)38-32/h9-21,31,40H,1-8H3,(H,37,38).

What are the key properties of [4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?

[4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol has a molecular weight of 623.25 g/mol, XLogP of 8.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol is sourced from PubChem (CID 66888057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).