2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid

C27H24F3N3O4 — CID 155520059

IUPAC2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
SMILESCCn1c2ccc(OC(F)(F)F)cc2c2cc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)ccc21
InChIInChI=1S/C27H24F3N3O4/c1-4-32-21-8-5-16(13-19(21)20-14-17(6-9-22(20)32)37-27(28,29)30)25-31-24-15(2)18(26(34)35)7-10-23(24)33(25)11-12-36-3/h5-10,13-14H,4,11-12H2,1-3H3,(H,34,35)
InChIKeyVLKZCVXMZLDRJF-UHFFFAOYSA-N
MW511.50 g/mol
LogP6.38
Rot. Bonds7

About 2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid

2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid (PubChem CID 155520059) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is 2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
PubChem CID155520059
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
SMILESCCn1c2ccc(OC(F)(F)F)cc2c2cc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)ccc21
InChIInChI=1S/C27H24F3N3O4/c1-4-32-21-8-5-16(13-19(21)20-14-17(6-9-22(20)32)37-27(28,29)30)25-31-24-15(2)18(26(34)35)7-10-23(24)33(25)11-12-36-3/h5-10,13-14H,4,11-12H2,1-3H3,(H,34,35)
InChIKeyVLKZCVXMZLDRJF-UHFFFAOYSA-N
XLogP6.38
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid (CID 155520059) is 2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid is CCn1c2ccc(OC(F)(F)F)cc2c2cc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)ccc21.
What is the InChIKey of 2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid?
The InChIKey is VLKZCVXMZLDRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-4-32-21-8-5-16(13-19(21)20-14-17(6-9-22(20)32)37-27(28,29)30)25-31-24-15(2)18(26(34)35)7-10-23(24)33(25)11-12-36-3/h5-10,13-14H,4,11-12H2,1-3H3,(H,34,35).
What are the key properties of 2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid?
2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid has a molecular weight of 511.50 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-ethyl-6-(trifluoromethoxy)carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 155520059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).