2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid

C31H28F3N3O3 — CID 177149419

IUPAC2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
SMILESCOCCn1c(-c2ccc3c(c2)c2c(n3Cc3ccc(F)cc3)CCC(F)(F)C2)nc2c(C)c(C(=O)O)ccc21
InChIInChI=1S/C31H28F3N3O3/c1-18-22(30(38)39)8-10-27-28(18)35-29(36(27)13-14-40-2)20-5-9-25-23(15-20)24-16-31(33,34)12-11-26(24)37(25)17-19-3-6-21(32)7-4-19/h3-10,15H,11-14,16-17H2,1-2H3,(H,38,39)
InChIKeyXAZUQBWBBGLYCR-UHFFFAOYSA-N
MW547.58 g/mol
LogP6.62
Rot. Bonds7

About 2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid

2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid (PubChem CID 177149419) has the molecular formula C31H28F3N3O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is 2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
PubChem CID177149419
Molecular FormulaC31H28F3N3O3
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Name2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
SMILESCOCCn1c(-c2ccc3c(c2)c2c(n3Cc3ccc(F)cc3)CCC(F)(F)C2)nc2c(C)c(C(=O)O)ccc21
InChIInChI=1S/C31H28F3N3O3/c1-18-22(30(38)39)8-10-27-28(18)35-29(36(27)13-14-40-2)20-5-9-25-23(15-20)24-16-31(33,34)12-11-26(24)37(25)17-19-3-6-21(32)7-4-19/h3-10,15H,11-14,16-17H2,1-2H3,(H,38,39)
InChIKeyXAZUQBWBBGLYCR-UHFFFAOYSA-N
XLogP6.62
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6,6-difluoro-5,7,8,9-tetrahydrocarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
CID 177149279
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
methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate
CID 118165907
2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid
CID 177149412
methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate
CID 177149426
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
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
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
4-[[6-fluoro-3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-9-yl]methyl]-N-hydroxybenzamide
CID 71526559

Frequently Asked Questions

What is the IUPAC name of 2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 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) is 2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid is COCCn1c(-c2ccc3c(c2)c2c(n3Cc3ccc(F)cc3)CCC(F)(F)C2)nc2c(C)c(C(=O)O)ccc21.
What is the InChIKey of 2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid?
The InChIKey is XAZUQBWBBGLYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3/c1-18-22(30(38)39)8-10-27-28(18)35-29(36(27)13-14-40-2)20-5-9-25-23(15-20)24-16-31(33,34)12-11-26(24)37(25)17-19-3-6-21(32)7-4-19/h3-10,15H,11-14,16-17H2,1-2H3,(H,38,39).
What are the key properties of 2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid?
2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid has a molecular weight of 547.58 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6-difluoro-9-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 177149419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).