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

C27H29BrN2O4S — CID 22732547

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

methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoate (PubChem CID 22732547) has the molecular formula C27H29BrN2O4S and a molecular weight of 557.51 g/mol. Its IUPAC name is methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoate
• PubChem CID: 22732547
• Molecular Formula: C27H29BrN2O4S
• Molecular Weight: 557.51 g/mol
• Exact Mass: 556.10
• IUPAC Name: methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoate
• SMILES: COC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)C(CSC(C)=O)C1CCc2cc(Br)ccc21
• InChI: InChI=1S/C27H29BrN2O4S/c1-16(31)35-15-23(22-10-8-17-12-19(28)9-11-20(17)22)26(32)29-24(27(33)34-3)13-18-14-30(2)25-7-5-4-6-21(18)25/h4-7,9,11-12,14,22-24H,8,10,13,15H2,1-3H3,(H,29,32)
• InChIKey: LBFZOKWUMMHODT-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
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-(1-methylindol-3-yl)propanoate?

The IUPAC name of methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoate (CID 22732547) is methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1-methylindol-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-(1-methylindol-3-yl)propanoate?

The canonical SMILES for methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoate is COC(=O)C(Cc1cn(C)c2ccccc12)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-(1-methylindol-3-yl)propanoate?

The InChIKey is LBFZOKWUMMHODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O4S/c1-16(31)35-15-23(22-10-8-17-12-19(28)9-11-20(17)22)26(32)29-24(27(33)34-3)13-18-14-30(2)25-7-5-4-6-21(18)25/h4-7,9,11-12,14,22-24H,8,10,13,15H2,1-3H3,(H,29,32).

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

methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoate has a molecular weight of 557.51 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 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-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 22732547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).