[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C23H17FN4O4 — CID 71085442

IUPAC[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1cc(C(=O)c2c[nH]c3ncc(O)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H17FN4O4/c1-31-19-7-14(22(30)15-10-26-23-13(15)6-12(29)9-25-23)16(24)8-20(19)32-11-21-27-17-4-2-3-5-18(17)28-21/h2-10,29H,11H2,1H3,(H,25,26)(H,27,28)
InChIKeyNTBNMVWDZPQJEF-UHFFFAOYSA-N
MW432.41 g/mol
LogP4.10
Rot. Bonds6

About [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 71085442) has the molecular formula C23H17FN4O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID71085442
Molecular FormulaC23H17FN4O4
Molecular Weight432.41 g/mol
Exact Mass432.12
IUPAC Name[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1cc(C(=O)c2c[nH]c3ncc(O)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H17FN4O4/c1-31-19-7-14(22(30)15-10-26-23-13(15)6-12(29)9-25-23)16(24)8-20(19)32-11-21-27-17-4-2-3-5-18(17)28-21/h2-10,29H,11H2,1H3,(H,25,26)(H,27,28)
InChIKeyNTBNMVWDZPQJEF-UHFFFAOYSA-N
XLogP4.10
TPSA113.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 71085442) is [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is COc1cc(C(=O)c2c[nH]c3ncc(O)cc23)c(F)cc1OCc1nc2ccccc2[nH]1.
What is the InChIKey of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is NTBNMVWDZPQJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O4/c1-31-19-7-14(22(30)15-10-26-23-13(15)6-12(29)9-25-23)16(24)8-20(19)32-11-21-27-17-4-2-3-5-18(17)28-21/h2-10,29H,11H2,1H3,(H,25,26)(H,27,28).
What are the key properties of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 432.41 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 71085442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).