(3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one

C21H16FNO — CID 68581049

IUPAC(3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1c2cccccc-2c(C)c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C21H16FNO/c1-12-15-6-4-3-5-7-16(15)13(2)17(12)11-19-18-10-14(22)8-9-20(18)23-21(19)24/h3-11H,1-2H3,(H,23,24)/b19-11-
InChIKeyIJYKEBSZRJKSQM-ODLFYWEKSA-N
MW317.36 g/mol
LogP5.04
Rot. Bonds1

About (3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one

(3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 68581049) has the molecular formula C21H16FNO and a molecular weight of 317.36 g/mol. Its IUPAC name is (3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one
PubChem CID68581049
Molecular FormulaC21H16FNO
Molecular Weight317.36 g/mol
Exact Mass317.12
IUPAC Name(3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1c2cccccc-2c(C)c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C21H16FNO/c1-12-15-6-4-3-5-7-16(15)13(2)17(12)11-19-18-10-14(22)8-9-20(18)23-21(19)24/h3-11H,1-2H3,(H,23,24)/b19-11-
InChIKeyIJYKEBSZRJKSQM-ODLFYWEKSA-N
XLogP5.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.36
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(1,3-dibromoazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one
CID 59301613
3-benzylidene-5-fluoro-1H-indol-2-one
CID 4245425
(3E)-5-fluoro-3-[(2-oxocyclohepta[b]furan-3-yl)methylidene]-1H-indol-2-one
CID 87504644
(3E)-5-fluoro-3-[(1-fluoroazulen-2-yl)methylidene]-1H-indol-2-one
CID 59301657
(3Z)-5-fluoro-3-[(4-methyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 59079660
3-(dimethylaminomethylidene)-5-fluoro-1H-indol-2-one
CID 70497193
(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265
CID 73212798
CID 73212798
5-fluoro-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 171130402
(3E)-5-fluoro-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 112979100
(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one
CID 25058967
3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 68580753

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one (CID 68581049) is (3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one is Cc1c2cccccc-2c(C)c1/C=C1\C(=O)Nc2ccc(F)cc21.
What is the InChIKey of (3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is IJYKEBSZRJKSQM-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H16FNO/c1-12-15-6-4-3-5-7-16(15)13(2)17(12)11-19-18-10-14(22)8-9-20(18)23-21(19)24/h3-11H,1-2H3,(H,23,24)/b19-11-.
What are the key properties of (3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one?
(3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 317.36 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 68581049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).