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

C23H17FN4O3 — CID 58087454

IUPAC[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1cc(C(=O)c2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H17FN4O3/c1-30-19-9-14(22(29)15-11-26-23-13(15)5-4-8-25-23)16(24)10-20(19)31-12-21-27-17-6-2-3-7-18(17)28-21/h2-11H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyBZYNXQYRVUQCBL-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.40
Rot. Bonds6

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

[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58087454) has the molecular formula C23H17FN4O3 and a molecular weight of 416.41 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58087454
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC Name[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1cc(C(=O)c2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H17FN4O3/c1-30-19-9-14(22(29)15-11-26-23-13(15)5-4-8-25-23)16(24)10-20(19)31-12-21-27-17-6-2-3-7-18(17)28-21/h2-11H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyBZYNXQYRVUQCBL-UHFFFAOYSA-N
XLogP4.40
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58087454) is [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is COc1cc(C(=O)c2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1.
What is the InChIKey of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is BZYNXQYRVUQCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3/c1-30-19-9-14(22(29)15-11-26-23-13(15)5-4-8-25-23)16(24)10-20(19)31-12-21-27-17-6-2-3-7-18(17)28-21/h2-11H,12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 416.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58087454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).