[4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol

C₄₆H₃₈N₈O₅ — CID 143713021

About [4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol

[4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol (PubChem CID 143713021) has the molecular formula C₄₆H₃₈N₈O₅ and a molecular weight of 782.86 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol.

Molecular Properties

• Compound Name: [4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
• PubChem CID: 143713021
• Molecular Formula: C₄₆H₃₈N₈O₅
• Molecular Weight: 782.86 g/mol
• Exact Mass: 782.30
• IUPAC Name: [4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
• SMILES: COc1cc(C(O)c2c[nH]c3ncc(-c4ccc5nc(COc6ccc(Cc7c[nH]c8ncccc78)cc6OC)[nH]c5c4)cc23)ccc1OCc1nc2ccccc2[nH]1
• InChI: InChI=1S/C46H38N8O5/c1-56-40-17-26(16-30-22-49-45-31(30)6-5-15-47-45)9-13-38(40)58-25-43-53-36-12-10-27(19-37(36)54-43)29-18-32-33(23-50-46(32)48-21-29)44(55)28-11-14-39(41(20-28)57-2)59-24-42-51-34-7-3-4-8-35(34)52-42/h3-15,17-23,44,55H,16,24-25H2,1-2H3,(H,47,49)(H,48,50)(H,51,52)(H,53,54)
• InChIKey: RBFXXGOJXHHRLC-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 171.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.86
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol?

The IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol (CID 143713021) is [4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol.

What is the SMILES notation for [4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol?

The canonical SMILES for [4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol is COc1cc(C(O)c2c[nH]c3ncc(-c4ccc5nc(COc6ccc(Cc7c[nH]c8ncccc78)cc6OC)[nH]c5c4)cc23)ccc1OCc1nc2ccccc2[nH]1.

What is the InChIKey of [4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol?

The InChIKey is RBFXXGOJXHHRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N8O5/c1-56-40-17-26(16-30-22-49-45-31(30)6-5-15-47-45)9-13-38(40)58-25-43-53-36-12-10-27(19-37(36)54-43)29-18-32-33(23-50-46(32)48-21-29)44(55)28-11-14-39(41(20-28)57-2)59-24-42-51-34-7-3-4-8-35(34)52-42/h3-15,17-23,44,55H,16,24-25H2,1-2H3,(H,47,49)(H,48,50)(H,51,52)(H,53,54).

What are the key properties of [4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol?

[4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol has a molecular weight of 782.86 g/mol, XLogP of 8.71, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-[5-[2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol is sourced from PubChem (CID 143713021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143713021 — identifiers, structure, computed properties (public domain)

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