[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate

C30H31F3N4O3 — CID 69495726

About [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate (PubChem CID 69495726) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate
• PubChem CID: 69495726
• Molecular Formula: C30H31F3N4O3
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.23
• IUPAC Name: [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate
• SMILES: CCc1cccc(CNCC(OC(=O)c2[nH]c3ccc(F)cc3c2NC(C)=O)C(N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C30H31F3N4O3/c1-3-18-5-4-6-19(9-18)15-35-16-27(25(34)12-20-10-22(32)13-23(33)11-20)40-30(39)29-28(36-17(2)38)24-14-21(31)7-8-26(24)37-29/h4-11,13-14,25,27,35,37H,3,12,15-16,34H2,1-2H3,(H,36,38)
• InChIKey: MOKVNJTVBPCQMG-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 109.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate?

The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate (CID 69495726) is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate.

What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate?

The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate is CCc1cccc(CNCC(OC(=O)c2[nH]c3ccc(F)cc3c2NC(C)=O)C(N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate?

The InChIKey is MOKVNJTVBPCQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-3-18-5-4-6-19(9-18)15-35-16-27(25(34)12-20-10-22(32)13-23(33)11-20)40-30(39)29-28(36-17(2)38)24-14-21(31)7-8-26(24)37-29/h4-11,13-14,25,27,35,37H,3,12,15-16,34H2,1-2H3,(H,36,38).

What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate?

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 552.60 g/mol, XLogP of 4.99, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 69495726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).