Tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid

C₁₃₇H₁₅₀Br₃N₁₅O₂₅ — CID 158529866

About Tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid

Tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid (PubChem CID 158529866) has the molecular formula C₁₃₇H₁₅₀Br₃N₁₅O₂₅ and a molecular weight of 2646.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid.

Molecular Properties

• Compound Name: Tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid
• PubChem CID: 158529866
• Molecular Formula: C₁₃₇H₁₅₀Br₃N₁₅O₂₅
• Molecular Weight: 2646.50 g/mol
• Exact Mass: 2641.85
• IUPAC Name: tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCc2c(-c3ccccc3)cc(C(=O)O)cc21.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCc2c(-c3ccccc3)cc(C(N)=O)cc21.COC(=O)c1cc(-c2ccccc2)c2c(c1)N(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)CC2.COC(=O)c1cc(Br)c2c(c1)N(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)CC2.COC(=O)c1cc(Br)c2c(c1)NCC2.COC(=O)c1cc(Br)c2cc[nH]c2c1.N#CN1CCC[C@H]1C(=O)N1CCc2c(-c3ccccc3)cc(C(N)=O)cc21
• InChI: InChI=1S/C26H30N2O5.C25H29N3O4.C25H28N2O5.C21H20N4O2.C20H25BrN2O5.C10H10BrNO2.C10H8BrNO2/c1-26(2,3)33-25(31)28-13-8-11-21(28)23(29)27-14-12-19-20(17-9-6-5-7-10-17)15-18(16-22(19)27)24(30)32-4;1-25(2,3)32-24(31)28-12-7-10-20(28)23(30)27-13-11-18-19(16-8-5-4-6-9-16)14-17(22(26)29)15-21(18)27;1-25(2,3)32-24(31)27-12-7-10-20(27)22(28)26-13-11-18-19(16-8-5-4-6-9-16)14-17(23(29)30)15-21(18)26;22-13-24-9-4-7-18(24)21(27)25-10-8-16-17(14-5-2-1-3-6-14)11-15(20(23)26)12-19(16)25;1-20(2,3)28-19(26)23-8-5-6-15(23)17(24)22-9-7-13-14(21)10-12(11-16(13)22)18(25)27-4;2*1-14-10(13)6-4-8(11)7-2-3-12-9(7)5-6/h5-7,9-10,15-16,21H,8,11-14H2,1-4H3;4-6,8-9,14-15,20H,7,10-13H2,1-3H3,(H2,26,29);4-6,8-9,14-15,20H,7,10-13H2,1-3H3,(H,29,30);1-3,5-6,11-12,18H,4,7-10H2,(H2,23,26);10-11,15H,5-9H2,1-4H3;4-5,12H,2-3H2,1H3;2-5,12H,1H3/t21-;2*20-;18-;15-;;/m00000../s1
• InChIKey: HNFPYRKRSNTKCX-KETKLEFESA-N
• XLogP: 23.24
• TPSA: 503.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2646.50
LogP ≤ 5	23.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid?

The IUPAC name of Tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid (CID 158529866) is tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid.

What is the SMILES notation for Tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid?

The canonical SMILES for Tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCc2c(-c3ccccc3)cc(C(=O)O)cc21.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCc2c(-c3ccccc3)cc(C(N)=O)cc21.COC(=O)c1cc(-c2ccccc2)c2c(c1)N(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)CC2.COC(=O)c1cc(Br)c2c(c1)N(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)CC2.COC(=O)c1cc(Br)c2c(c1)NCC2.COC(=O)c1cc(Br)c2cc[nH]c2c1.N#CN1CCC[C@H]1C(=O)N1CCc2c(-c3ccccc3)cc(C(N)=O)cc21.

What is the InChIKey of Tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid?

The InChIKey is HNFPYRKRSNTKCX-KETKLEFESA-N. The full InChI is InChI=1S/C26H30N2O5.C25H29N3O4.C25H28N2O5.C21H20N4O2.C20H25BrN2O5.C10H10BrNO2.C10H8BrNO2/c1-26(2,3)33-25(31)28-13-8-11-21(28)23(29)27-14-12-19-20(17-9-6-5-7-10-17)15-18(16-22(19)27)24(30)32-4;1-25(2,3)32-24(31)28-12-7-10-20(28)23(30)27-13-11-18-19(16-8-5-4-6-9-16)14-17(22(26)29)15-21(18)27;1-25(2,3)32-24(31)27-12-7-10-20(27)22(28)26-13-11-18-19(16-8-5-4-6-9-16)14-17(23(29)30)15-21(18)26;22-13-24-9-4-7-18(24)21(27)25-10-8-16-17(14-5-2-1-3-6-14)11-15(20(23)26)12-19(16)25;1-20(2,3)28-19(26)23-8-5-6-15(23)17(24)22-9-7-13-14(21)10-12(11-16(13)22)18(25)27-4;2*1-14-10(13)6-4-8(11)7-2-3-12-9(7)5-6/h5-7,9-10,15-16,21H,8,11-14H2,1-4H3;4-6,8-9,14-15,20H,7,10-13H2,1-3H3,(H2,26,29);4-6,8-9,14-15,20H,7,10-13H2,1-3H3,(H,29,30);1-3,5-6,11-12,18H,4,7-10H2,(H2,23,26);10-11,15H,5-9H2,1-4H3;4-5,12H,2-3H2,1H3;2-5,12H,1H3/t21-;2*20-;18-;15-;;/m00000../s1.

What are the key properties of Tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid?

Tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid has a molecular weight of 2646.50 g/mol, XLogP of 23.24, 16 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 158529866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158529866 — identifiers, structure, computed properties (public domain)

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