2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid

C24H23F2N3O3 — CID 177149279

IUPAC2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
SMILESCOCCn1c(-c2ccc3[nH]c4c(c3c2)CC(F)(F)CC4)nc2c(C)c(C(=O)O)ccc21
InChIInChI=1S/C24H23F2N3O3/c1-13-15(23(30)31)4-6-20-21(13)28-22(29(20)9-10-32-2)14-3-5-18-16(11-14)17-12-24(25,26)8-7-19(17)27-18/h3-6,11,27H,7-10,12H2,1-2H3,(H,30,31)
InChIKeyOQVFOLBQWKKEOL-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.96
Rot. Bonds5

About 2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid

2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid (PubChem CID 177149279) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
PubChem CID177149279
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
SMILESCOCCn1c(-c2ccc3[nH]c4c(c3c2)CC(F)(F)CC4)nc2c(C)c(C(=O)O)ccc21
InChIInChI=1S/C24H23F2N3O3/c1-13-15(23(30)31)4-6-20-21(13)28-22(29(20)9-10-32-2)14-3-5-18-16(11-14)17-12-24(25,26)8-7-19(17)27-18/h3-6,11,27H,7-10,12H2,1-2H3,(H,30,31)
InChIKeyOQVFOLBQWKKEOL-UHFFFAOYSA-N
XLogP4.96
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
CID 177149419
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
3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
CID 177149306
methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 177149274
2-(9-ethylcarbazol-3-yl)-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid
CID 90202748
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(3,4-dichlorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4,5-dichlorobenzoic acid
CID 167377546
ethyl 6-methoxy-3-phenyl-1,2,4,9-tetrahydrocarbazole-3-carboxylate
CID 70535381
2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid
CID 130051813
(3,6-dimethyl-1,2,4,9-tetrahydrocarbazol-3-yl)methanol
CID 71054565
6-(3,4-dimethylphenyl)-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylic acid
CID 82519998
2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid
CID 177149412

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid (CID 177149279) is 2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid is COCCn1c(-c2ccc3[nH]c4c(c3c2)CC(F)(F)CC4)nc2c(C)c(C(=O)O)ccc21.
What is the InChIKey of 2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid?
The InChIKey is OQVFOLBQWKKEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-13-15(23(30)31)4-6-20-21(13)28-22(29(20)9-10-32-2)14-3-5-18-16(11-14)17-12-24(25,26)8-7-19(17)27-18/h3-6,11,27H,7-10,12H2,1-2H3,(H,30,31).
What are the key properties of 2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid?
2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid has a molecular weight of 439.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 177149279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).