2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid

C27H29F2N3O3 — CID 177149331

IUPAC2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid
SMILESCCn1c2c(c3cc(-c4nc5c(C)c(C(=O)O)ccc5n4CC(C)(C)O)ccc31)CC(F)(F)CC2
InChIInChI=1S/C27H29F2N3O3/c1-5-31-20-8-6-16(12-18(20)19-13-27(28,29)11-10-21(19)31)24-30-23-15(2)17(25(33)34)7-9-22(23)32(24)14-26(3,4)35/h6-9,12,35H,5,10-11,13-14H2,1-4H3,(H,33,34)
InChIKeyLKYROWUTVZYHNP-UHFFFAOYSA-N
MW481.54 g/mol
LogP5.58
Rot. Bonds5

About 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid

2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid (PubChem CID 177149331) has the molecular formula C27H29F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid
PubChem CID177149331
Molecular FormulaC27H29F2N3O3
Molecular Weight481.54 g/mol
Exact Mass481.22
IUPAC Name2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid
SMILESCCn1c2c(c3cc(-c4nc5c(C)c(C(=O)O)ccc5n4CC(C)(C)O)ccc31)CC(F)(F)CC2
InChIInChI=1S/C27H29F2N3O3/c1-5-31-20-8-6-16(12-18(20)19-13-27(28,29)11-10-21(19)31)24-30-23-15(2)17(25(33)34)7-9-22(23)32(24)14-26(3,4)35/h6-9,12,35H,5,10-11,13-14H2,1-4H3,(H,33,34)
InChIKeyLKYROWUTVZYHNP-UHFFFAOYSA-N
XLogP5.58
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid (CID 177149331) is 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid is CCn1c2c(c3cc(-c4nc5c(C)c(C(=O)O)ccc5n4CC(C)(C)O)ccc31)CC(F)(F)CC2.
What is the InChIKey of 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid?
The InChIKey is LKYROWUTVZYHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O3/c1-5-31-20-8-6-16(12-18(20)19-13-27(28,29)11-10-21(19)31)24-30-23-15(2)17(25(33)34)7-9-22(23)32(24)14-26(3,4)35/h6-9,12,35H,5,10-11,13-14H2,1-4H3,(H,33,34).
What are the key properties of 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid?
2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid has a molecular weight of 481.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-hydroxy-2-methylpropyl)-4-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 177149331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).