bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate

C23H9F8NO4 — CID 87905798

IUPACbis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate
SMILESCn1c(C(=O)Oc2c(F)c(F)cc(F)c2F)cc2cc(C(=O)Oc3c(F)c(F)cc(F)c3F)ccc21
InChIInChI=1S/C23H9F8NO4/c1-32-14-3-2-8(22(33)35-20-16(28)10(24)6-11(25)17(20)29)4-9(14)5-15(32)23(34)36-21-18(30)12(26)7-13(27)19(21)31/h2-7H,1H3
InChIKeyXCJJEGQCXCZUDU-UHFFFAOYSA-N
MW515.31 g/mol
LogP5.73
Rot. Bonds4

About bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate

bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate (PubChem CID 87905798) has the molecular formula C23H9F8NO4 and a molecular weight of 515.31 g/mol. Its IUPAC name is bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate
PubChem CID87905798
Molecular FormulaC23H9F8NO4
Molecular Weight515.31 g/mol
Exact Mass515.04
IUPAC Namebis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate
SMILESCn1c(C(=O)Oc2c(F)c(F)cc(F)c2F)cc2cc(C(=O)Oc3c(F)c(F)cc(F)c3F)ccc21
InChIInChI=1S/C23H9F8NO4/c1-32-14-3-2-8(22(33)35-20-16(28)10(24)6-11(25)17(20)29)4-9(14)5-15(32)23(34)36-21-18(30)12(26)7-13(27)19(21)31/h2-7H,1H3
InChIKeyXCJJEGQCXCZUDU-UHFFFAOYSA-N
XLogP5.73
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.31
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate?
The IUPAC name of bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate (CID 87905798) is bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate.
What is the SMILES notation for bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate?
The canonical SMILES for bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate is Cn1c(C(=O)Oc2c(F)c(F)cc(F)c2F)cc2cc(C(=O)Oc3c(F)c(F)cc(F)c3F)ccc21.
What is the InChIKey of bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate?
The InChIKey is XCJJEGQCXCZUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H9F8NO4/c1-32-14-3-2-8(22(33)35-20-16(28)10(24)6-11(25)17(20)29)4-9(14)5-15(32)23(34)36-21-18(30)12(26)7-13(27)19(21)31/h2-7H,1H3.
What are the key properties of bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate?
bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate has a molecular weight of 515.31 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate is sourced from PubChem (CID 87905798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).