3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid

C30H22ClF3N4O3 — CID 167505068

About 3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid

3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid (PubChem CID 167505068) has the molecular formula C30H22ClF3N4O3 and a molecular weight of 578.98 g/mol. Its IUPAC name is 3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid
• PubChem CID: 167505068
• Molecular Formula: C30H22ClF3N4O3
• Molecular Weight: 578.98 g/mol
• Exact Mass: 578.13
• IUPAC Name: 3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid
• SMILES: Cc1c(Oc2ccc(F)c(-c3ncc(C(C)(C#N)c4cccc(CCC(=O)O)c4)[nH]3)c2)c(F)c(F)c2[nH]cc(Cl)c12
• InChI: InChI=1S/C30H22ClF3N4O3/c1-15-24-20(31)12-36-27(24)25(33)26(34)28(15)41-18-7-8-21(32)19(11-18)29-37-13-22(38-29)30(2,14-35)17-5-3-4-16(10-17)6-9-23(39)40/h3-5,7-8,10-13,36H,6,9H2,1-2H3,(H,37,38)(H,39,40)
• InChIKey: YLASBFUPRWSKLT-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 114.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.98
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid (CID 167505068) is 3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid is Cc1c(Oc2ccc(F)c(-c3ncc(C(C)(C#N)c4cccc(CCC(=O)O)c4)[nH]3)c2)c(F)c(F)c2[nH]cc(Cl)c12.

What is the InChIKey of 3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid?

The InChIKey is YLASBFUPRWSKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF3N4O3/c1-15-24-20(31)12-36-27(24)25(33)26(34)28(15)41-18-7-8-21(32)19(11-18)29-37-13-22(38-29)30(2,14-35)17-5-3-4-16(10-17)6-9-23(39)40/h3-5,7-8,10-13,36H,6,9H2,1-2H3,(H,37,38)(H,39,40).

What are the key properties of 3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid?

3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid has a molecular weight of 578.98 g/mol, XLogP of 7.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[2-[5-[(3-chloro-6,7-difluoro-4-methyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-cyanoethyl]phenyl]propanoic acid is sourced from PubChem (CID 167505068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).