methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate

C32H31F2N3O4 — CID 177149274

About methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 177149274) has the molecular formula C32H31F2N3O4 and a molecular weight of 559.61 g/mol. Its IUPAC name is methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 177149274
• Molecular Formula: C32H31F2N3O4
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.23
• IUPAC Name: methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(-c2ccc3c(c2)c2c(n3CCOc3ccccc3)CCC(F)(F)C2)nc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C32H31F2N3O4/c1-39-16-14-37-29-11-9-22(31(38)40-2)19-26(29)35-30(37)21-8-10-27-24(18-21)25-20-32(33,34)13-12-28(25)36(27)15-17-41-23-6-4-3-5-7-23/h3-11,18-19H,12-17,20H2,1-2H3
• InChIKey: JBWZXIDJERTZJA-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 67.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 177149274) is methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(-c2ccc3c(c2)c2c(n3CCOc3ccccc3)CCC(F)(F)C2)nc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is JBWZXIDJERTZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O4/c1-39-16-14-37-29-11-9-22(31(38)40-2)19-26(29)35-30(37)21-8-10-27-24(18-21)25-20-32(33,34)13-12-28(25)36(27)15-17-41-23-6-4-3-5-7-23/h3-11,18-19H,12-17,20H2,1-2H3.

What are the key properties of methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?

methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 559.61 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 177149274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).