1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate

C23H31BrN2O4 — CID 59237165

IUPAC1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate
SMILESCCOC(=O)c1c(Br)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3
InChIInChI=1S/C23H31BrN2O4/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/h12,14H,8-11H2,1-7H3
InChIKeyXUFYOWFBDAPMOC-UHFFFAOYSA-N
MW479.42 g/mol
LogP5.91
Rot. Bonds2

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 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate (PubChem CID 59237165) has the molecular formula C23H31BrN2O4 and a molecular weight of 479.42 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.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate
PubChem CID59237165
Molecular FormulaC23H31BrN2O4
Molecular Weight479.42 g/mol
Exact Mass478.15
IUPAC Name1-O-tert-butyl 2-O-ethyl 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate
SMILESCCOC(=O)c1c(Br)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3
InChIInChI=1S/C23H31BrN2O4/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/h12,14H,8-11H2,1-7H3
InChIKeyXUFYOWFBDAPMOC-UHFFFAOYSA-N
XLogP5.91
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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?
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 (CID 59237165) 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.
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?
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 is 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?
The InChIKey is XUFYOWFBDAPMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O4/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/h12,14H,8-11H2,1-7H3.
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 3-bromo-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate has a molecular weight of 479.42 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 59237165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).