4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid

C29H26F2N4O4 — CID 168755230

About 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid

4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid (PubChem CID 168755230) has the molecular formula C29H26F2N4O4 and a molecular weight of 532.55 g/mol. Its IUPAC name is 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid
• PubChem CID: 168755230
• Molecular Formula: C29H26F2N4O4
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.19
• IUPAC Name: 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid
• SMILES: COc1cc(-n2c(C(C)(C)CCc3ncn[nH]3)c(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc32)ccc1F
• InChI: InChI=1S/C29H26F2N4O4/c1-29(2,11-10-24-32-15-33-34-24)27-25(16-4-6-17(7-5-16)28(37)38)26-21(12-18(30)13-22(26)36)35(27)19-8-9-20(31)23(14-19)39-3/h4-9,12-15,36H,10-11H2,1-3H3,(H,37,38)(H,32,33,34)
• InChIKey: XBJPZKXDFSSDKH-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 113.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid?

The IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid (CID 168755230) is 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid.

What is the SMILES notation for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid?

The canonical SMILES for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid is COc1cc(-n2c(C(C)(C)CCc3ncn[nH]3)c(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc32)ccc1F.

What is the InChIKey of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid?

The InChIKey is XBJPZKXDFSSDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O4/c1-29(2,11-10-24-32-15-33-34-24)27-25(16-4-6-17(7-5-16)28(37)38)26-21(12-18(30)13-22(26)36)35(27)19-8-9-20(31)23(14-19)39-3/h4-9,12-15,36H,10-11H2,1-3H3,(H,37,38)(H,32,33,34).

What are the key properties of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid?

4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid has a molecular weight of 532.55 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid is sourced from PubChem (CID 168755230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).