1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol

C36H42F2N4O3 — CID 171078969

IUPAC1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol
SMILESCCc1c(Oc2ccc(F)c(-c3ncc(C(C)(CCCOC(C)(C)C(O)CN)c4cccc(C)c4)[nH]3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C36H42F2N4O3/c1-6-25-26-13-15-40-30(26)19-29(38)33(25)45-24-11-12-28(37)27(18-24)34-41-21-31(42-34)36(5,23-10-7-9-22(2)17-23)14-8-16-44-35(3,4)32(43)20-39/h7,9-13,15,17-19,21,32,40,43H,6,8,14,16,20,39H2,1-5H3,(H,41,42)
InChIKeyRKFXMYNZYQVHTE-UHFFFAOYSA-N
MW616.75 g/mol
LogP7.70
Rot. Bonds13

About 1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol

1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol (PubChem CID 171078969) has the molecular formula C36H42F2N4O3 and a molecular weight of 616.75 g/mol. Its IUPAC name is 1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol
PubChem CID171078969
Molecular FormulaC36H42F2N4O3
Molecular Weight616.75 g/mol
Exact Mass616.32
IUPAC Name1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol
SMILESCCc1c(Oc2ccc(F)c(-c3ncc(C(C)(CCCOC(C)(C)C(O)CN)c4cccc(C)c4)[nH]3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C36H42F2N4O3/c1-6-25-26-13-15-40-30(26)19-29(38)33(25)45-24-11-12-28(37)27(18-24)34-41-21-31(42-34)36(5,23-10-7-9-22(2)17-23)14-8-16-44-35(3,4)32(43)20-39/h7,9-13,15,17-19,21,32,40,43H,6,8,14,16,20,39H2,1-5H3,(H,41,42)
InChIKeyRKFXMYNZYQVHTE-UHFFFAOYSA-N
XLogP7.70
TPSA109.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol?
The IUPAC name of 1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol (CID 171078969) is 1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol.
What is the SMILES notation for 1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol?
The canonical SMILES for 1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol is CCc1c(Oc2ccc(F)c(-c3ncc(C(C)(CCCOC(C)(C)C(O)CN)c4cccc(C)c4)[nH]3)c2)c(F)cc2[nH]ccc12.
What is the InChIKey of 1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol?
The InChIKey is RKFXMYNZYQVHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N4O3/c1-6-25-26-13-15-40-30(26)19-29(38)33(25)45-24-11-12-28(37)27(18-24)34-41-21-31(42-34)36(5,23-10-7-9-22(2)17-23)14-8-16-44-35(3,4)32(43)20-39/h7,9-13,15,17-19,21,32,40,43H,6,8,14,16,20,39H2,1-5H3,(H,41,42).
What are the key properties of 1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol?
1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol has a molecular weight of 616.75 g/mol, XLogP of 7.70, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol is sourced from PubChem (CID 171078969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).