5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid

C27H29Cl2FN4O4 — CID 170163362

About 5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid

5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid (PubChem CID 170163362) has the molecular formula C27H29Cl2FN4O4 and a molecular weight of 563.46 g/mol. Its IUPAC name is 5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid
• PubChem CID: 170163362
• Molecular Formula: C27H29Cl2FN4O4
• Molecular Weight: 563.46 g/mol
• Exact Mass: 562.15
• IUPAC Name: 5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid
• SMILES: CC(C)Oc1ccc(-c2nc(-n3cc(Cl)c4cc(CNCC(C)(C)CCC(=O)O)c(F)cc43)no2)cc1Cl
• InChI: InChI=1S/C27H29Cl2FN4O4/c1-15(2)37-23-6-5-16(10-19(23)28)25-32-26(33-38-25)34-13-20(29)18-9-17(21(30)11-22(18)34)12-31-14-27(3,4)8-7-24(35)36/h5-6,9-11,13,15,31H,7-8,12,14H2,1-4H3,(H,35,36)
• InChIKey: UNHFEKHBNQSMGJ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 102.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.46
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid?

The IUPAC name of 5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid (CID 170163362) is 5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid.

What is the SMILES notation for 5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid?

The canonical SMILES for 5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid is CC(C)Oc1ccc(-c2nc(-n3cc(Cl)c4cc(CNCC(C)(C)CCC(=O)O)c(F)cc43)no2)cc1Cl.

What is the InChIKey of 5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid?

The InChIKey is UNHFEKHBNQSMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN4O4/c1-15(2)37-23-6-5-16(10-19(23)28)25-32-26(33-38-25)34-13-20(29)18-9-17(21(30)11-22(18)34)12-31-14-27(3,4)8-7-24(35)36/h5-6,9-11,13,15,31H,7-8,12,14H2,1-4H3,(H,35,36).

What are the key properties of 5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid?

5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid has a molecular weight of 563.46 g/mol, XLogP of 6.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 170163362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).