tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate

C22H28BrClN2O5 — CID 134884309

About tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate

tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate (PubChem CID 134884309) has the molecular formula C22H28BrClN2O5 and a molecular weight of 515.83 g/mol. Its IUPAC name is tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate
• PubChem CID: 134884309
• Molecular Formula: C22H28BrClN2O5
• Molecular Weight: 515.83 g/mol
• Exact Mass: 514.09
• IUPAC Name: tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2cc(Br)ccc12)NC(=O)CCl
• InChI: InChI=1S/C22H28BrClN2O5/c1-21(2,3)30-19(28)16(25-18(27)11-24)9-13-12-26(20(29)31-22(4,5)6)17-10-14(23)7-8-15(13)17/h7-8,10,12,16H,9,11H2,1-6H3,(H,25,27)/t16-/m0/s1
• InChIKey: JJENDSNSCXVBRA-INIZCTEOSA-N
• XLogP: 4.79
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.83
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate (CID 134884309) is tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate is CC(C)(C)OC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2cc(Br)ccc12)NC(=O)CCl.

What is the InChIKey of tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate?

The InChIKey is JJENDSNSCXVBRA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28BrClN2O5/c1-21(2,3)30-19(28)16(25-18(27)11-24)9-13-12-26(20(29)31-22(4,5)6)17-10-14(23)7-8-15(13)17/h7-8,10,12,16H,9,11H2,1-6H3,(H,25,27)/t16-/m0/s1.

What are the key properties of tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate?

tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 515.83 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 134884309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).