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

C24H19FN4O3 — CID 69217494

IUPAC[4-(1H-benzimidazol-2-ylmethoxy)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCOc1cc(C(=O)c2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H19FN4O3/c1-2-31-20-10-15(23(30)16-12-27-24-14(16)6-5-9-26-24)17(25)11-21(20)32-13-22-28-18-7-3-4-8-19(18)29-22/h3-12H,2,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyRCXYJUYBRFEDKN-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.79
Rot. Bonds7

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

[4-(1H-benzimidazol-2-ylmethoxy)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 69217494) has the molecular formula C24H19FN4O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-ylmethoxy)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-ylmethoxy)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID69217494
Molecular FormulaC24H19FN4O3
Molecular Weight430.44 g/mol
Exact Mass430.14
IUPAC Name[4-(1H-benzimidazol-2-ylmethoxy)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCOc1cc(C(=O)c2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H19FN4O3/c1-2-31-20-10-15(23(30)16-12-27-24-14(16)6-5-9-26-24)17(25)11-21(20)32-13-22-28-18-7-3-4-8-19(18)29-22/h3-12H,2,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyRCXYJUYBRFEDKN-UHFFFAOYSA-N
XLogP4.79
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 69217494) is [4-(1H-benzimidazol-2-ylmethoxy)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-ylmethoxy)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-ylmethoxy)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is CCOc1cc(C(=O)c2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1.
What is the InChIKey of [4-(1H-benzimidazol-2-ylmethoxy)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is RCXYJUYBRFEDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3/c1-2-31-20-10-15(23(30)16-12-27-24-14(16)6-5-9-26-24)17(25)11-21(20)32-13-22-28-18-7-3-4-8-19(18)29-22/h3-12H,2,13H2,1H3,(H,26,27)(H,28,29).
What are the key properties of [4-(1H-benzimidazol-2-ylmethoxy)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[4-(1H-benzimidazol-2-ylmethoxy)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 430.44 g/mol, XLogP of 4.79, 7 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)-5-ethoxy-2-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 69217494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).