2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C25H22FN3O3 — CID 90202587

IUPAC2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3nc4c(F)c(C(=O)O)ccc4n3CCOC)ccc21
InChIInChI=1S/C25H22FN3O3/c1-3-28-19-7-5-4-6-16(19)18-14-15(8-10-20(18)28)24-27-23-21(29(24)12-13-32-2)11-9-17(22(23)26)25(30)31/h4-11,14H,3,12-13H2,1-2H3,(H,30,31)
InChIKeyDUFQDZCZLLVKQR-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.31
Rot. Bonds6

About 2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 90202587) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID90202587
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3nc4c(F)c(C(=O)O)ccc4n3CCOC)ccc21
InChIInChI=1S/C25H22FN3O3/c1-3-28-19-7-5-4-6-16(19)18-14-15(8-10-20(18)28)24-27-23-21(29(24)12-13-32-2)11-9-17(22(23)26)25(30)31/h4-11,14H,3,12-13H2,1-2H3,(H,30,31)
InChIKeyDUFQDZCZLLVKQR-UHFFFAOYSA-N
XLogP5.31
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 90202587) is 2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid is CCn1c2ccccc2c2cc(-c3nc4c(F)c(C(=O)O)ccc4n3CCOC)ccc21.
What is the InChIKey of 2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is DUFQDZCZLLVKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-3-28-19-7-5-4-6-16(19)18-14-15(8-10-20(18)28)24-27-23-21(29(24)12-13-32-2)11-9-17(22(23)26)25(30)31/h4-11,14H,3,12-13H2,1-2H3,(H,30,31).
What are the key properties of 2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 431.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethylcarbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 90202587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).