1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate

C65H89BrN6O9 — CID 162115018

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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (PubChem CID 162115018) has the molecular formula C65H89BrN6O9 and a molecular weight of 1178.36 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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
• PubChem CID: 162115018
• Molecular Formula: C65H89BrN6O9
• Molecular Weight: 1178.36 g/mol
• Exact Mass: 1176.59
• 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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
• SMILES: C=CCc1c(C(=O)OCC)[nH]c2cc3c(nc12)CCC(C(C)(C)C)C3.CCOC(=O)c1[nH]c2cc3c(nc2c1CCCO)CCC(C(C)(C)C)C3.CCOC(=O)c1c(Br)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3
• InChI: InChI=1S/C23H31BrN2O4.C21H30N2O3.C21H28N2O2/c1-8-29-20(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;1-5-26-20(25)19-15(7-6-10-24)18-17(23-19)12-13-11-14(21(2,3)4)8-9-16(13)22-18;1-6-8-15-18-17(23-19(15)20(24)25-7-2)12-13-11-14(21(3,4)5)9-10-16(13)22-18/h12,14H,8-11H2,1-7H3;12,14,23-24H,5-11H2,1-4H3;6,12,14,23H,1,7-11H2,2-5H3
• InChIKey: ZGQOHGQOOQFZIJ-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 200.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.36
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (CID 162115018) 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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is C=CCc1c(C(=O)OCC)[nH]c2cc3c(nc12)CCC(C(C)(C)C)C3.CCOC(=O)c1[nH]c2cc3c(nc2c1CCCO)CCC(C(C)(C)C)C3.CCOC(=O)c1c(Br)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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?

The InChIKey is ZGQOHGQOOQFZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O4.C21H30N2O3.C21H28N2O2/c1-8-29-20(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;1-5-26-20(25)19-15(7-6-10-24)18-17(23-19)12-13-11-14(21(2,3)4)8-9-16(13)22-18;1-6-8-15-18-17(23-19(15)20(24)25-7-2)12-13-11-14(21(3,4)5)9-10-16(13)22-18/h12,14H,8-11H2,1-7H3;12,14,23-24H,5-11H2,1-4H3;6,12,14,23H,1,7-11H2,2-5H3.

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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate has a molecular weight of 1178.36 g/mol, XLogP of 14.34, 11 rotatable bonds, 3 hydrogen bond donors, and 13 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;ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-prop-2-enyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is sourced from PubChem (CID 162115018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).