2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole

C25H21FN4O — CID 58164344

IUPAC2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole
SMILESCCn1c(C2CCc3ccccc3O2)nc2cc(F)c(-c3ccnc4[nH]ccc34)cc21
InChIInChI=1S/C25H21FN4O/c1-2-30-21-13-18(16-9-11-27-24-17(16)10-12-28-24)19(26)14-20(21)29-25(30)23-8-7-15-5-3-4-6-22(15)31-23/h3-6,9-14,23H,2,7-8H2,1H3,(H,27,28)
InChIKeyIATIWWYOXKDYNK-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.80
Rot. Bonds3

About 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole

2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole (PubChem CID 58164344) has the molecular formula C25H21FN4O and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole
PubChem CID58164344
Molecular FormulaC25H21FN4O
Molecular Weight412.47 g/mol
Exact Mass412.17
IUPAC Name2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole
SMILESCCn1c(C2CCc3ccccc3O2)nc2cc(F)c(-c3ccnc4[nH]ccc34)cc21
InChIInChI=1S/C25H21FN4O/c1-2-30-21-13-18(16-9-11-27-24-17(16)10-12-28-24)19(26)14-20(21)29-25(30)23-8-7-15-5-3-4-6-22(15)31-23/h3-6,9-14,23H,2,7-8H2,1H3,(H,27,28)
InChIKeyIATIWWYOXKDYNK-UHFFFAOYSA-N
XLogP5.80
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole (CID 58164344) is 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole is CCn1c(C2CCc3ccccc3O2)nc2cc(F)c(-c3ccnc4[nH]ccc34)cc21.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole?
The InChIKey is IATIWWYOXKDYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O/c1-2-30-21-13-18(16-9-11-27-24-17(16)10-12-28-24)19(26)14-20(21)29-25(30)23-8-7-15-5-3-4-6-22(15)31-23/h3-6,9-14,23H,2,7-8H2,1H3,(H,27,28).
What are the key properties of 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole?
2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole has a molecular weight of 412.47 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole is sourced from PubChem (CID 58164344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).