tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate

C28H30BrFN2O5 — CID 90281511

About tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate

tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate (PubChem CID 90281511) has the molecular formula C28H30BrFN2O5 and a molecular weight of 573.46 g/mol. Its IUPAC name is tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate
• PubChem CID: 90281511
• Molecular Formula: C28H30BrFN2O5
• Molecular Weight: 573.46 g/mol
• Exact Mass: 572.13
• IUPAC Name: tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate
• SMILES: C=CCc1c(CC(=O)NC(Cc2cc(F)cc(Br)c2)C(=O)OC)c2ccccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H30BrFN2O5/c1-6-9-23-21(20-10-7-8-11-24(20)32(23)27(35)37-28(2,3)4)16-25(33)31-22(26(34)36-5)14-17-12-18(29)15-19(30)13-17/h6-8,10-13,15,22H,1,9,14,16H2,2-5H3,(H,31,33)
• InChIKey: BAUCNQYJUKNZKR-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.46
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate (CID 90281511) is tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate is C=CCc1c(CC(=O)NC(Cc2cc(F)cc(Br)c2)C(=O)OC)c2ccccc2n1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate?

The InChIKey is BAUCNQYJUKNZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrFN2O5/c1-6-9-23-21(20-10-7-8-11-24(20)32(23)27(35)37-28(2,3)4)16-25(33)31-22(26(34)36-5)14-17-12-18(29)15-19(30)13-17/h6-8,10-13,15,22H,1,9,14,16H2,2-5H3,(H,31,33).

What are the key properties of tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate?

tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate has a molecular weight of 573.46 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate is sourced from PubChem (CID 90281511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).