2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid

C18H20FN5O3 — CID 42654987

About 2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid

2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid (PubChem CID 42654987) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid
• PubChem CID: 42654987
• Molecular Formula: C18H20FN5O3
• Molecular Weight: 373.39 g/mol
• Exact Mass: 373.16
• IUPAC Name: 2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid
• SMILES: Cc1nonc1CN1CCN(C(C(=O)O)c2c[nH]c3cc(F)ccc23)CC1
• InChI: InChI=1S/C18H20FN5O3/c1-11-16(22-27-21-11)10-23-4-6-24(7-5-23)17(18(25)26)14-9-20-15-8-12(19)2-3-13(14)15/h2-3,8-9,17,20H,4-7,10H2,1H3,(H,25,26)
• InChIKey: RXRABFXRWWERFK-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 98.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.39
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid (CID 42654987) is 2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid is Cc1nonc1CN1CCN(C(C(=O)O)c2c[nH]c3cc(F)ccc23)CC1.

What is the InChIKey of 2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid?

The InChIKey is RXRABFXRWWERFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3/c1-11-16(22-27-21-11)10-23-4-6-24(7-5-23)17(18(25)26)14-9-20-15-8-12(19)2-3-13(14)15/h2-3,8-9,17,20H,4-7,10H2,1H3,(H,25,26).

What are the key properties of 2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid?

2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 373.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 42654987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).