methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate

About methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate

methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate (PubChem CID 171078475) has the molecular formula C36H36BrF2N3O4 and a molecular weight of 692.60 g/mol. Its IUPAC name is methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name	methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate
PubChem CID	171078475
Molecular Formula	C36H36BrF2N3O4
Molecular Weight	692.60 g/mol
Exact Mass	691.19
IUPAC Name	methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate
SMILES	C=Cc1c(Oc2ccc(F)c(-c3ncc(C(C)(CCCOCC(C)(C)C(=O)OC)c4cccc(Br)c4)[nH]3)c2)c(F)cc2[nH]ccc12
InChI	InChI=1S/C36H36BrF2N3O4/c1-6-25-26-13-15-40-30(26)19-29(39)32(25)46-24-11-12-28(38)27(18-24)33-41-20-31(42-33)36(4,22-9-7-10-23(37)17-22)14-8-16-45-21-35(2,3)34(43)44-5/h6-7,9-13,15,17-20,40H,1,8,14,16,21H2,2-5H3,(H,41,42)
InChIKey	HULQKKSVMCTIAW-UHFFFAOYSA-N
XLogP	9.34
TPSA	89.23 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.60
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate (CID 171078475) is methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate is C=Cc1c(Oc2ccc(F)c(-c3ncc(C(C)(CCCOCC(C)(C)C(=O)OC)c4cccc(Br)c4)[nH]3)c2)c(F)cc2[nH]ccc12.

What is the InChIKey of methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate?

The InChIKey is HULQKKSVMCTIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36BrF2N3O4/c1-6-25-26-13-15-40-30(26)19-29(39)32(25)46-24-11-12-28(38)27(18-24)33-41-20-31(42-33)36(4,22-9-7-10-23(37)17-22)14-8-16-45-21-35(2,3)34(43)44-5/h6-7,9-13,15,17-20,40H,1,8,14,16,21H2,2-5H3,(H,41,42).

What are the key properties of methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate?

methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate has a molecular weight of 692.60 g/mol, XLogP of 9.34, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 171078475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).