1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate

C92H120BrN9O14 — CID 158594251

About 1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate

1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (PubChem CID 158594251) has the molecular formula C92H120BrN9O14 and a molecular weight of 1655.92 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
• PubChem CID: 158594251
• Molecular Formula: C92H120BrN9O14
• Molecular Weight: 1655.92 g/mol
• Exact Mass: 1653.81
• IUPAC Name: 1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
• SMILES: CC(C)(C)C1CCc2nc3c(C#CCCO)c(C(N)=O)[nH]c3cc2C1.CCOC(=O)c1[nH]c2cc3c(nc2c1C#CCCO)CCC(C(C)(C)C)C3.CCOC(=O)c1c(Br)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3.CCOC(=O)c1c(C#CCCO)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3
• InChI: InChI=1S/C27H36N2O5.C23H31BrN2O4.C22H28N2O3.C20H25N3O2/c1-8-33-24(31)23-19(11-9-10-14-30)22-21(29(23)25(32)34-27(5,6)7)16-17-15-18(26(2,3)4)12-13-20(17)28-22;1-8-29-20(27)19-17(24)18-16(26(19)21(28)30-23(5,6)7)12-13-11-14(22(2,3)4)9-10-15(13)25-18;1-5-27-21(26)20-16(8-6-7-11-25)19-18(24-20)13-14-12-15(22(2,3)4)9-10-17(14)23-19;1-20(2,3)13-7-8-15-12(10-13)11-16-17(22-15)14(6-4-5-9-24)18(23-16)19(21)25/h16,18,30H,8,10,12-15H2,1-7H3;12,14H,8-11H2,1-7H3;13,15,24-25H,5,7,9-12H2,1-4H3;11,13,23-24H,5,7-10H2,1-3H3,(H2,21,25)
• InChIKey: HUVBHRWKYFVQNR-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 328.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1655.92
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (CID 158594251) is 1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is CC(C)(C)C1CCc2nc3c(C#CCCO)c(C(N)=O)[nH]c3cc2C1.CCOC(=O)c1[nH]c2cc3c(nc2c1C#CCCO)CCC(C(C)(C)C)C3.CCOC(=O)c1c(Br)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3.CCOC(=O)c1c(C#CCCO)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3.

What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?

The InChIKey is HUVBHRWKYFVQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5.C23H31BrN2O4.C22H28N2O3.C20H25N3O2/c1-8-33-24(31)23-19(11-9-10-14-30)22-21(29(23)25(32)34-27(5,6)7)16-17-15-18(26(2,3)4)12-13-20(17)28-22;1-8-29-20(27)19-17(24)18-16(26(19)21(28)30-23(5,6)7)12-13-11-14(22(2,3)4)9-10-15(13)25-18;1-5-27-21(26)20-16(8-6-7-11-25)19-18(24-20)13-14-12-15(22(2,3)4)9-10-17(14)23-19;1-20(2,3)13-7-8-15-12(10-13)11-16-17(22-15)14(6-4-5-9-24)18(23-16)19(21)25/h16,18,30H,8,10,12-15H2,1-7H3;12,14H,8-11H2,1-7H3;13,15,24-25H,5,7,9-12H2,1-4H3;11,13,23-24H,5,7-10H2,1-3H3,(H2,21,25).

What are the key properties of 1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?

1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate has a molecular weight of 1655.92 g/mol, XLogP of 16.96, 10 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-3-(4-hydroxybut-1-ynyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is sourced from PubChem (CID 158594251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).