(3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one

C21H26FNO2 — CID 129015144

IUPAC(3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one
SMILESCC1CCCC(C)(C)C1/C=C/C(=O)/C=C1/C(=O)NC2C=CC(F)=CC12
InChIInChI=1S/C21H26FNO2/c1-13-5-4-10-21(2,3)18(13)8-7-15(24)12-17-16-11-14(22)6-9-19(16)23-20(17)25/h6-9,11-13,16,18-19H,4-5,10H2,1-3H3,(H,23,25)/b8-7+,17-12+
InChIKeyOKOHLLZANUYYTM-VGMCZUJFSA-N
MW343.44 g/mol
LogP4.04
Rot. Bonds3

About (3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one

(3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one (PubChem CID 129015144) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one
PubChem CID129015144
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name(3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one
SMILESCC1CCCC(C)(C)C1/C=C/C(=O)/C=C1/C(=O)NC2C=CC(F)=CC12
InChIInChI=1S/C21H26FNO2/c1-13-5-4-10-21(2,3)18(13)8-7-15(24)12-17-16-11-14(22)6-9-19(16)23-20(17)25/h6-9,11-13,16,18-19H,4-5,10H2,1-3H3,(H,23,25)/b8-7+,17-12+
InChIKeyOKOHLLZANUYYTM-VGMCZUJFSA-N
XLogP4.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 11291640
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CID 164668584
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CID 172013966
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Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one (CID 129015144) is (3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one is CC1CCCC(C)(C)C1/C=C/C(=O)/C=C1/C(=O)NC2C=CC(F)=CC12.
What is the InChIKey of (3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one?
The InChIKey is OKOHLLZANUYYTM-VGMCZUJFSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-13-5-4-10-21(2,3)18(13)8-7-15(24)12-17-16-11-14(22)6-9-19(16)23-20(17)25/h6-9,11-13,16,18-19H,4-5,10H2,1-3H3,(H,23,25)/b8-7+,17-12+.
What are the key properties of (3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one?
(3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one has a molecular weight of 343.44 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[(E)-2-oxo-4-(2,2,6-trimethylcyclohexyl)but-3-enylidene]-3a,7a-dihydro-1H-indol-2-one is sourced from PubChem (CID 129015144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).