3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C24H25BrFN3O6 — CID 138538544

About 3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 138538544) has the molecular formula C24H25BrFN3O6 and a molecular weight of 550.38 g/mol. Its IUPAC name is 3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: 3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 138538544
• Molecular Formula: C24H25BrFN3O6
• Molecular Weight: 550.38 g/mol
• Exact Mass: 549.09
• IUPAC Name: 3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)C(C)n2ccc3c(F)ccc(Br)c32)c1OC(C)=O
• InChI: InChI=1S/C24H25BrFN3O6/c1-12(28-23(31)20-22(35-15(4)30)19(33-5)8-10-27-20)24(32)34-14(3)13(2)29-11-9-16-18(26)7-6-17(25)21(16)29/h6-14H,1-5H3,(H,28,31)/t12-,13?,14?/m0/s1
• InChIKey: CDUGTBBFCBPRMU-HSBZDZAISA-N
• XLogP: 4.18
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.38
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of 3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 138538544) is 3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for 3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for 3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)C(C)n2ccc3c(F)ccc(Br)c32)c1OC(C)=O.

What is the InChIKey of 3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is CDUGTBBFCBPRMU-HSBZDZAISA-N. The full InChI is InChI=1S/C24H25BrFN3O6/c1-12(28-23(31)20-22(35-15(4)30)19(33-5)8-10-27-20)24(32)34-14(3)13(2)29-11-9-16-18(26)7-6-17(25)21(16)29/h6-14H,1-5H3,(H,28,31)/t12-,13?,14?/m0/s1.

What are the key properties of 3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 550.38 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 138538544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).