2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid

C27H19F2N3O4 — CID 167504629

IUPAC2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid
SMILESCc1c(Oc2ccc(F)c(-c3ncc(C(=O)c4ccccc4)[nH]3)c2)c(F)cc2[nH]cc(CC(=O)O)c12
InChIInChI=1S/C27H19F2N3O4/c1-14-24-16(9-23(33)34)12-30-21(24)11-20(29)26(14)36-17-7-8-19(28)18(10-17)27-31-13-22(32-27)25(35)15-5-3-2-4-6-15/h2-8,10-13,30H,9H2,1H3,(H,31,32)(H,33,34)
InChIKeyMKUHPKGRRLPONU-UHFFFAOYSA-N
MW487.46 g/mol
LogP5.80
Rot. Bonds7

About 2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid

2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid (PubChem CID 167504629) has the molecular formula C27H19F2N3O4 and a molecular weight of 487.46 g/mol. Its IUPAC name is 2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid
PubChem CID167504629
Molecular FormulaC27H19F2N3O4
Molecular Weight487.46 g/mol
Exact Mass487.13
IUPAC Name2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid
SMILESCc1c(Oc2ccc(F)c(-c3ncc(C(=O)c4ccccc4)[nH]3)c2)c(F)cc2[nH]cc(CC(=O)O)c12
InChIInChI=1S/C27H19F2N3O4/c1-14-24-16(9-23(33)34)12-30-21(24)11-20(29)26(14)36-17-7-8-19(28)18(10-17)27-31-13-22(32-27)25(35)15-5-3-2-4-6-15/h2-8,10-13,30H,9H2,1H3,(H,31,32)(H,33,34)
InChIKeyMKUHPKGRRLPONU-UHFFFAOYSA-N
XLogP5.80
TPSA108.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid (CID 167504629) is 2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid is Cc1c(Oc2ccc(F)c(-c3ncc(C(=O)c4ccccc4)[nH]3)c2)c(F)cc2[nH]cc(CC(=O)O)c12.
What is the InChIKey of 2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid?
The InChIKey is MKUHPKGRRLPONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3O4/c1-14-24-16(9-23(33)34)12-30-21(24)11-20(29)26(14)36-17-7-8-19(28)18(10-17)27-31-13-22(32-27)25(35)15-5-3-2-4-6-15/h2-8,10-13,30H,9H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid?
2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid has a molecular weight of 487.46 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(5-benzoyl-1H-imidazol-2-yl)-4-fluorophenoxy]-6-fluoro-4-methyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 167504629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).