6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate

C22H18F4N2O4 — CID 15480270

IUPAC6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c1ccc1[nH]c(C(=O)Oc3c(F)c(F)cc(F)c3F)cc21
InChIInChI=1S/C22H18F4N2O4/c1-22(2,3)32-21(30)28-7-6-10-11-8-15(27-14(11)4-5-16(10)28)20(29)31-19-17(25)12(23)9-13(24)18(19)26/h4-5,8-9,27H,6-7H2,1-3H3
InChIKeyIOJUMJHLFYJDAS-UHFFFAOYSA-N
MW450.39 g/mol
LogP5.24
Rot. Bonds2

About 6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate

6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate (PubChem CID 15480270) has the molecular formula C22H18F4N2O4 and a molecular weight of 450.39 g/mol. Its IUPAC name is 6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate
PubChem CID15480270
Molecular FormulaC22H18F4N2O4
Molecular Weight450.39 g/mol
Exact Mass450.12
IUPAC Name6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c1ccc1[nH]c(C(=O)Oc3c(F)c(F)cc(F)c3F)cc21
InChIInChI=1S/C22H18F4N2O4/c1-22(2,3)32-21(30)28-7-6-10-11-8-15(27-14(11)4-5-16(10)28)20(29)31-19-17(25)12(23)9-13(24)18(19)26/h4-5,8-9,27H,6-7H2,1-3H3
InChIKeyIOJUMJHLFYJDAS-UHFFFAOYSA-N
XLogP5.24
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate (CID 15480270) is 6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate is CC(C)(C)OC(=O)N1CCc2c1ccc1[nH]c(C(=O)Oc3c(F)c(F)cc(F)c3F)cc21.
What is the InChIKey of 6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate?
The InChIKey is IOJUMJHLFYJDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O4/c1-22(2,3)32-21(30)28-7-6-10-11-8-15(27-14(11)4-5-16(10)28)20(29)31-19-17(25)12(23)9-13(24)18(19)26/h4-5,8-9,27H,6-7H2,1-3H3.
What are the key properties of 6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate?
6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate has a molecular weight of 450.39 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 2-O-(2,3,5,6-tetrafluorophenyl) 7,8-dihydro-3H-pyrrolo[3,2-e]indole-2,6-dicarboxylate is sourced from PubChem (CID 15480270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).