[3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate

C44H38F4N4O9 — CID 87896001

About [3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate

[3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate (PubChem CID 87896001) has the molecular formula C44H38F4N4O9 and a molecular weight of 842.80 g/mol. Its IUPAC name is [3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate.

Molecular Properties

• Compound Name: [3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate
• PubChem CID: 87896001
• Molecular Formula: C44H38F4N4O9
• Molecular Weight: 842.80 g/mol
• Exact Mass: 842.26
• IUPAC Name: [3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate
• SMILES: Cc1c(CC(=O)NCC(C)C(=O)OC(=O)CC(C)NC(=O)Cc2c(C)n(C(=O)c3cccc(F)c3)c3cc(F)c(O)cc23)c2cc(O)c(F)cc2n1C(=O)c1cccc(F)c1
• InChI: InChI=1S/C44H38F4N4O9/c1-21(20-49-39(55)16-29-23(3)51(35-18-33(47)37(53)14-31(29)35)42(58)25-7-5-9-27(45)12-25)44(60)61-41(57)11-22(2)50-40(56)17-30-24(4)52(36-19-34(48)38(54)15-32(30)36)43(59)26-8-6-10-28(46)13-26/h5-10,12-15,18-19,21-22,53-54H,11,16-17,20H2,1-4H3,(H,49,55)(H,50,56)
• InChIKey: TWKVXFZOIRYYHP-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 186.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.80
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate?

The IUPAC name of [3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate (CID 87896001) is [3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate.

What is the SMILES notation for [3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate?

The canonical SMILES for [3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate is Cc1c(CC(=O)NCC(C)C(=O)OC(=O)CC(C)NC(=O)Cc2c(C)n(C(=O)c3cccc(F)c3)c3cc(F)c(O)cc23)c2cc(O)c(F)cc2n1C(=O)c1cccc(F)c1.

What is the InChIKey of [3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate?

The InChIKey is TWKVXFZOIRYYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F4N4O9/c1-21(20-49-39(55)16-29-23(3)51(35-18-33(47)37(53)14-31(29)35)42(58)25-7-5-9-27(45)12-25)44(60)61-41(57)11-22(2)50-40(56)17-30-24(4)52(36-19-34(48)38(54)15-32(30)36)43(59)26-8-6-10-28(46)13-26/h5-10,12-15,18-19,21-22,53-54H,11,16-17,20H2,1-4H3,(H,49,55)(H,50,56).

What are the key properties of [3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate?

[3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate has a molecular weight of 842.80 g/mol, XLogP of 6.06, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate is sourced from PubChem (CID 87896001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).