diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate

C27H19F7N2O4 — CID 16749417

IUPACdiethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
SMILESCCOC(=O)c1ccc2[nH]c3c(C(F)(F)C(F)(F)C(F)(F)F)c4[nH]c5ccc(C(=O)OCC)cc5c4cc3c2c1
InChIInChI=1S/C27H19F7N2O4/c1-3-39-23(37)12-5-7-18-14(9-12)16-11-17-15-10-13(24(38)40-4-2)6-8-19(15)36-22(17)20(21(16)35-18)25(28,29)26(30,31)27(32,33)34/h5-11,35-36H,3-4H2,1-2H3
InChIKeyNGMAEWVLSQYZNG-UHFFFAOYSA-N
MW568.45 g/mol
LogP7.60
Rot. Bonds6

About diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate

diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate (PubChem CID 16749417) has the molecular formula C27H19F7N2O4 and a molecular weight of 568.45 g/mol. Its IUPAC name is diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
PubChem CID16749417
Molecular FormulaC27H19F7N2O4
Molecular Weight568.45 g/mol
Exact Mass568.12
IUPAC Namediethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
SMILESCCOC(=O)c1ccc2[nH]c3c(C(F)(F)C(F)(F)C(F)(F)F)c4[nH]c5ccc(C(=O)OCC)cc5c4cc3c2c1
InChIInChI=1S/C27H19F7N2O4/c1-3-39-23(37)12-5-7-18-14(9-12)16-11-17-15-10-13(24(38)40-4-2)6-8-19(15)36-22(17)20(21(16)35-18)25(28,29)26(30,31)27(32,33)34/h5-11,35-36H,3-4H2,1-2H3
InChIKeyNGMAEWVLSQYZNG-UHFFFAOYSA-N
XLogP7.60
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.45
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate?
The IUPAC name of diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate (CID 16749417) is diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate.
What is the SMILES notation for diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate?
The canonical SMILES for diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate is CCOC(=O)c1ccc2[nH]c3c(C(F)(F)C(F)(F)C(F)(F)F)c4[nH]c5ccc(C(=O)OCC)cc5c4cc3c2c1.
What is the InChIKey of diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate?
The InChIKey is NGMAEWVLSQYZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F7N2O4/c1-3-39-23(37)12-5-7-18-14(9-12)16-11-17-15-10-13(24(38)40-4-2)6-8-19(15)36-22(17)20(21(16)35-18)25(28,29)26(30,31)27(32,33)34/h5-11,35-36H,3-4H2,1-2H3.
What are the key properties of diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate?
diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate has a molecular weight of 568.45 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate is sourced from PubChem (CID 16749417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).