3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid

C22H20ClFN2O5 — CID 69487231

About 3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid

3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid (PubChem CID 69487231) has the molecular formula C22H20ClFN2O5 and a molecular weight of 446.86 g/mol. Its IUPAC name is 3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
• PubChem CID: 69487231
• Molecular Formula: C22H20ClFN2O5
• Molecular Weight: 446.86 g/mol
• Exact Mass: 446.10
• IUPAC Name: 3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
• SMILES: Cc1c(CC(=O)NC(C)CC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H20ClFN2O5/c1-11(7-21(29)30)25-20(28)9-15-12(2)26(18-10-17(24)19(27)8-16(15)18)22(31)13-3-5-14(23)6-4-13/h3-6,8,10-11,27H,7,9H2,1-2H3,(H,25,28)(H,29,30)
• InChIKey: IKGQUSKANSQWOX-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 108.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.86
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid?

The IUPAC name of 3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid (CID 69487231) is 3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid.

What is the SMILES notation for 3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid?

The canonical SMILES for 3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid is Cc1c(CC(=O)NC(C)CC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid?

The InChIKey is IKGQUSKANSQWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O5/c1-11(7-21(29)30)25-20(28)9-15-12(2)26(18-10-17(24)19(27)8-16(15)18)22(31)13-3-5-14(23)6-4-13/h3-6,8,10-11,27H,7,9H2,1-2H3,(H,25,28)(H,29,30).

What are the key properties of 3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid?

3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid has a molecular weight of 446.86 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 69487231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).