acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C44H57Br2N7O9 — CID 159465342

About acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 159465342) has the molecular formula C44H57Br2N7O9 and a molecular weight of 987.79 g/mol. Its IUPAC name is acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 159465342
• Molecular Formula: C44H57Br2N7O9
• Molecular Weight: 987.79 g/mol
• Exact Mass: 985.26
• IUPAC Name: acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)O.Cn1ccc2c(Br)ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)c21.Cn1ccc2c(Br)ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)c21.N
• InChI: InChI=1S/C21H25BrN4O2.C21H25BrN2O5.C2H4O2.H3N/c1-21(2,3)28-20(27)26-10-5-6-17(26)19-23-12-16(24-19)14-7-8-15(22)13-9-11-25(4)18(13)14;1-21(2,3)29-20(27)24-10-5-6-16(24)19(26)28-12-17(25)14-7-8-15(22)13-9-11-23(4)18(13)14;1-2(3)4;/h7-9,11-12,17H,5-6,10H2,1-4H3,(H,23,24);7-9,11,16H,5-6,10,12H2,1-4H3;1H3,(H,3,4);1H3/t17-;16-;;/m00../s1
• InChIKey: WKKHBPPFHWXJNO-STHJAJQZSA-N
• XLogP: 9.72
• TPSA: 213.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.79
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 159465342) is acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(=O)O.Cn1ccc2c(Br)ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)c21.Cn1ccc2c(Br)ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)c21.N.

What is the InChIKey of acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is WKKHBPPFHWXJNO-STHJAJQZSA-N. The full InChI is InChI=1S/C21H25BrN4O2.C21H25BrN2O5.C2H4O2.H3N/c1-21(2,3)28-20(27)26-10-5-6-17(26)19-23-12-16(24-19)14-7-8-15(22)13-9-11-25(4)18(13)14;1-21(2,3)29-20(27)24-10-5-6-16(24)19(26)28-12-17(25)14-7-8-15(22)13-9-11-23(4)18(13)14;1-2(3)4;/h7-9,11-12,17H,5-6,10H2,1-4H3,(H,23,24);7-9,11,16H,5-6,10,12H2,1-4H3;1H3,(H,3,4);1H3/t17-;16-;;/m00../s1.

What are the key properties of acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 987.79 g/mol, XLogP of 9.72, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159465342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).