diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate

C22H29FN2O6 — CID 175599773

IUPACdiethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)CNC(=O)OC(C)(C)C)c2c1F
InChIInChI=1S/C22H29FN2O6/c1-7-29-19(26)15-10-9-14-11-16(20(27)30-8-2)25(18(14)17(15)23)13(3)12-24-21(28)31-22(4,5)6/h9-11,13H,7-8,12H2,1-6H3,(H,24,28)
InChIKeyJJXMKJXJTCSGGD-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.22
Rot. Bonds7

About diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate

diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate (PubChem CID 175599773) has the molecular formula C22H29FN2O6 and a molecular weight of 436.48 g/mol. Its IUPAC name is diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate
PubChem CID175599773
Molecular FormulaC22H29FN2O6
Molecular Weight436.48 g/mol
Exact Mass436.20
IUPAC Namediethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)CNC(=O)OC(C)(C)C)c2c1F
InChIInChI=1S/C22H29FN2O6/c1-7-29-19(26)15-10-9-14-11-16(20(27)30-8-2)25(18(14)17(15)23)13(3)12-24-21(28)31-22(4,5)6/h9-11,13H,7-8,12H2,1-6H3,(H,24,28)
InChIKeyJJXMKJXJTCSGGD-UHFFFAOYSA-N
XLogP4.22
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate?
The IUPAC name of diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate (CID 175599773) is diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate.
What is the SMILES notation for diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate?
The canonical SMILES for diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate is CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)CNC(=O)OC(C)(C)C)c2c1F.
What is the InChIKey of diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate?
The InChIKey is JJXMKJXJTCSGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O6/c1-7-29-19(26)15-10-9-14-11-16(20(27)30-8-2)25(18(14)17(15)23)13(3)12-24-21(28)31-22(4,5)6/h9-11,13H,7-8,12H2,1-6H3,(H,24,28).
What are the key properties of diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate?
diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate has a molecular weight of 436.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate is sourced from PubChem (CID 175599773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).