methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate

C25H26BrN3O4S — CID 22732560

About methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate

methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate (PubChem CID 22732560) has the molecular formula C25H26BrN3O4S and a molecular weight of 544.47 g/mol. Its IUPAC name is methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate
• PubChem CID: 22732560
• Molecular Formula: C25H26BrN3O4S
• Molecular Weight: 544.47 g/mol
• Exact Mass: 543.08
• IUPAC Name: methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate
• SMILES: COC(=O)C(Cc1c[nH]c2cnccc12)NC(=O)C(CSC(C)=O)C1CCc2cc(Br)ccc21
• InChI: InChI=1S/C25H26BrN3O4S/c1-14(30)34-13-21(20-5-3-15-9-17(26)4-6-18(15)20)24(31)29-22(25(32)33-2)10-16-11-28-23-12-27-8-7-19(16)23/h4,6-9,11-12,20-22,28H,3,5,10,13H2,1-2H3,(H,29,31)
• InChIKey: CFAFWIVXZNUGTN-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.47
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate?

The IUPAC name of methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate (CID 22732560) is methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate.

What is the SMILES notation for methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate?

The canonical SMILES for methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2cnccc12)NC(=O)C(CSC(C)=O)C1CCc2cc(Br)ccc21.

What is the InChIKey of methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate?

The InChIKey is CFAFWIVXZNUGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4S/c1-14(30)34-13-21(20-5-3-15-9-17(26)4-6-18(15)20)24(31)29-22(25(32)33-2)10-16-11-28-23-12-27-8-7-19(16)23/h4,6-9,11-12,20-22,28H,3,5,10,13H2,1-2H3,(H,29,31).

What are the key properties of methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate?

methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate has a molecular weight of 544.47 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate is sourced from PubChem (CID 22732560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).