(3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one

C39H18F27N3O3 — CID 139095163

IUPAC(3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C1Nc2ccccc2/C1=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C1Nc2ccccc2/C1=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/3C13H6F9NO/c3*14-10(15,11(16,17)12(18,19)13(20,21)22)5-7-6-3-1-2-4-8(6)23-9(7)24/h3*1-5H,(H,23,24)/b3*7-5+
InChIKeyZRWRERXCDXFRPG-XURHLQOSSA-N
MW1089.54 g/mol
LogP13.47
Rot. Bonds9

About (3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one

(3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one (PubChem CID 139095163) has the molecular formula C39H18F27N3O3 and a molecular weight of 1089.54 g/mol. Its IUPAC name is (3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one
PubChem CID139095163
Molecular FormulaC39H18F27N3O3
Molecular Weight1089.54 g/mol
Exact Mass1089.09
IUPAC Name(3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C1Nc2ccccc2/C1=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C1Nc2ccccc2/C1=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/3C13H6F9NO/c3*14-10(15,11(16,17)12(18,19)13(20,21)22)5-7-6-3-1-2-4-8(6)23-9(7)24/h3*1-5H,(H,23,24)/b3*7-5+
InChIKeyZRWRERXCDXFRPG-XURHLQOSSA-N
XLogP13.47
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.54
LogP ≤ 513.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-Benzylideneindolin-2-one
CID 1551501
(3Z)-3-[(2E)-3-Phenylprop-2-EN-1-ylidene]-2,3-dihydro-1H-indol-2-one
CID 2306524
2H-Indol-2-one, 3,3'-(2-oxo-1,3-propanediylidene)bis[1,3-dihydro-
CID 5378858
(3Z)-3-(2-fluorobenzylidene)-1,3-dihydro-2H-indol-2-one
CID 2077938
(3Z)-3-[2-(4-fluorophenyl)-2-oxoethylidene]-2,3-dihydro-1H-indol-2-one
CID 682363
(3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one
CID 46887386
(3Z)-3-[(E)-3-(4-aminophenyl)prop-2-enylidene]-1H-indol-2-one
CID 122182266
(3Z)-3-[(E)-4-(4-fluorophenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
CID 168273197
1H-Indole-2(3H)-one, 3-(4-trifluoromethylbenzylidene)-
CID 5378325
3-[2-(4-Fluorophenyl)-2-oxoethylidene]-2,3-dihydro-1H-indol-2-one
CID 1936335
3-(4-Fluorobenzylidene)indolin-2-one
CID 5398217
3-[1-(4-Pyrrolidin-1-yl-phenyl)-meth-(Z)-ylidene]-1,3-dihydro-indol-2-one
CID 5427216

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one?
The IUPAC name of (3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one (CID 139095163) is (3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one is O=C1Nc2ccccc2/C1=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C1Nc2ccccc2/C1=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C1Nc2ccccc2/C1=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one?
The InChIKey is ZRWRERXCDXFRPG-XURHLQOSSA-N. The full InChI is InChI=1S/3C13H6F9NO/c3*14-10(15,11(16,17)12(18,19)13(20,21)22)5-7-6-3-1-2-4-8(6)23-9(7)24/h3*1-5H,(H,23,24)/b3*7-5+.
What are the key properties of (3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one?
(3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one has a molecular weight of 1089.54 g/mol, XLogP of 13.47, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-1H-indol-2-one is sourced from PubChem (CID 139095163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).