2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid

C28H19F4N3O3 — CID 167505622

IUPAC2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid
SMILESC=CC(c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3F)ccc2F)[nH]1)c1cccc(CC(=O)O)c1F
InChIInChI=1S/C28H19F4N3O3/c1-2-16(17-5-3-4-14(25(17)31)10-24(36)37)23-13-34-28(35-23)19-11-15(6-7-20(19)29)38-27-21(30)12-22-18(26(27)32)8-9-33-22/h2-9,11-13,16,33H,1,10H2,(H,34,35)(H,36,37)
InChIKeyQLJLRNDQORVODP-UHFFFAOYSA-N
MW521.47 g/mol
LogP6.85
Rot. Bonds8

About 2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid

2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid (PubChem CID 167505622) has the molecular formula C28H19F4N3O3 and a molecular weight of 521.47 g/mol. Its IUPAC name is 2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid
PubChem CID167505622
Molecular FormulaC28H19F4N3O3
Molecular Weight521.47 g/mol
Exact Mass521.14
IUPAC Name2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid
SMILESC=CC(c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3F)ccc2F)[nH]1)c1cccc(CC(=O)O)c1F
InChIInChI=1S/C28H19F4N3O3/c1-2-16(17-5-3-4-14(25(17)31)10-24(36)37)23-13-34-28(35-23)19-11-15(6-7-20(19)29)38-27-21(30)12-22-18(26(27)32)8-9-33-22/h2-9,11-13,16,33H,1,10H2,(H,34,35)(H,36,37)
InChIKeyQLJLRNDQORVODP-UHFFFAOYSA-N
XLogP6.85
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid (CID 167505622) is 2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid is C=CC(c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3F)ccc2F)[nH]1)c1cccc(CC(=O)O)c1F.
What is the InChIKey of 2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid?
The InChIKey is QLJLRNDQORVODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F4N3O3/c1-2-16(17-5-3-4-14(25(17)31)10-24(36)37)23-13-34-28(35-23)19-11-15(6-7-20(19)29)38-27-21(30)12-22-18(26(27)32)8-9-33-22/h2-9,11-13,16,33H,1,10H2,(H,34,35)(H,36,37).
What are the key properties of 2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid?
2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid has a molecular weight of 521.47 g/mol, XLogP of 6.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]prop-2-enyl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 167505622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).