methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

C30H36BrN3O5 — CID 166524553

About methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (PubChem CID 166524553) has the molecular formula C30H36BrN3O5 and a molecular weight of 598.54 g/mol. Its IUPAC name is methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• PubChem CID: 166524553
• Molecular Formula: C30H36BrN3O5
• Molecular Weight: 598.54 g/mol
• Exact Mass: 597.18
• IUPAC Name: methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• SMILES: COC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc(Br)cc3n1CCCCCCC(=O)OC(C)(C)C)n2C
• InChI: InChI=1S/C30H36BrN3O5/c1-30(2,3)39-26(35)11-9-7-8-10-14-34-23-18-21(31)13-12-19(23)16-24(34)28-32-22-15-20(29(36)38-6)17-25(37-5)27(22)33(28)4/h12-13,15-18H,7-11,14H2,1-6H3
• InChIKey: LWWRFDVEONOBFR-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 84.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (CID 166524553) is methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc(Br)cc3n1CCCCCCC(=O)OC(C)(C)C)n2C.

What is the InChIKey of methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The InChIKey is LWWRFDVEONOBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN3O5/c1-30(2,3)39-26(35)11-9-7-8-10-14-34-23-18-21(31)13-12-19(23)16-24(34)28-32-22-15-20(29(36)38-6)17-25(37-5)27(22)33(28)4/h12-13,15-18H,7-11,14H2,1-6H3.

What are the key properties of methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate has a molecular weight of 598.54 g/mol, XLogP of 7.04, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-bromo-1-[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 166524553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).