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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate

C84H114Br2N8O12 — CID 159679500

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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (PubChem CID 159679500) has the molecular formula C84H114Br2N8O12 and a molecular weight of 1587.69 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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
• PubChem CID: 159679500
• Molecular Formula: C84H114Br2N8O12
• Molecular Weight: 1587.69 g/mol
• Exact Mass: 1584.69
• 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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2cc3c(nc2c1Br)CCC(C(C)(C)C)C3.CCOC(=O)c1[nH]c2cc3c(nc2c1C)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)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3
• InChI: InChI=1S/C24H34N2O4.C23H31BrN2O4.C19H26N2O2.C18H23BrN2O2/c1-9-29-21(27)20-14(2)19-18(26(20)22(28)30-24(6,7)8)13-15-12-16(23(3,4)5)10-11-17(15)25-19;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;1-6-23-18(22)17-11(2)16-15(21-17)10-12-9-13(19(3,4)5)7-8-14(12)20-16;1-5-23-17(22)16-14(19)15-13(21-16)9-10-8-11(18(2,3)4)6-7-12(10)20-15/h13,16H,9-12H2,1-8H3;12,14H,8-11H2,1-7H3;10,13,21H,6-9H2,1-5H3;9,11,21H,5-8H2,1-4H3
• InChIKey: MVAOCASJZKUHHX-UHFFFAOYSA-N
• XLogP: 20.22
• TPSA: 250.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.69
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (CID 159679500) 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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is CCOC(=O)c1[nH]c2cc3c(nc2c1Br)CCC(C(C)(C)C)C3.CCOC(=O)c1[nH]c2cc3c(nc2c1C)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)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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?

The InChIKey is MVAOCASJZKUHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4.C23H31BrN2O4.C19H26N2O2.C18H23BrN2O2/c1-9-29-21(27)20-14(2)19-18(26(20)22(28)30-24(6,7)8)13-15-12-16(23(3,4)5)10-11-17(15)25-19;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;1-6-23-18(22)17-11(2)16-15(21-17)10-12-9-13(19(3,4)5)7-8-14(12)20-16;1-5-23-17(22)16-14(19)15-13(21-16)9-10-8-11(18(2,3)4)6-7-12(10)20-15/h13,16H,9-12H2,1-8H3;12,14H,8-11H2,1-7H3;10,13,21H,6-9H2,1-5H3;9,11,21H,5-8H2,1-4H3.

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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate has a molecular weight of 1587.69 g/mol, XLogP of 20.22, 8 rotatable bonds, 2 hydrogen bond donors, and 18 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-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is sourced from PubChem (CID 159679500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).