(4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione

C21H16FNO5 — CID 16741548

IUPAC(4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione
SMILESCOc1ccc2c(c1)c(/C(O)=C1\COC(=O)C1=O)cn2Cc1ccc(F)cc1
InChIInChI=1S/C21H16FNO5/c1-27-14-6-7-18-15(8-14)16(19(24)17-11-28-21(26)20(17)25)10-23(18)9-12-2-4-13(22)5-3-12/h2-8,10,24H,9,11H2,1H3/b19-17-
InChIKeyMXEPCNRVLUIMQA-ZPHPHTNESA-N
MW381.36 g/mol
LogP3.23
Rot. Bonds4

About (4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione

(4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione (PubChem CID 16741548) has the molecular formula C21H16FNO5 and a molecular weight of 381.36 g/mol. Its IUPAC name is (4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione
PubChem CID16741548
Molecular FormulaC21H16FNO5
Molecular Weight381.36 g/mol
Exact Mass381.10
IUPAC Name(4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione
SMILESCOc1ccc2c(c1)c(/C(O)=C1\COC(=O)C1=O)cn2Cc1ccc(F)cc1
InChIInChI=1S/C21H16FNO5/c1-27-14-6-7-18-15(8-14)16(19(24)17-11-28-21(26)20(17)25)10-23(18)9-12-2-4-13(22)5-3-12/h2-8,10,24H,9,11H2,1H3/b19-17-
InChIKeyMXEPCNRVLUIMQA-ZPHPHTNESA-N
XLogP3.23
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]ethanone
CID 11580237
N-(2,6-dichlorophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxoacetamide
CID 110167918
6-methoxy-3-(4-methoxybenzoyl)-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 20864686
3-(4-fluorophenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2137140
(4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione
CID 52943299
[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-(5-phenylfuran-2-yl)methanone
CID 91115948
[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-(3-phenyl-1,2,4-oxadiazol-5-yl)methanone
CID 67243198
6-fluoro-3-(4-fluorophenyl)sulfonyl-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 2137282
4-[[3-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-5-methoxyindol-1-yl]methyl]-N-hydroxybenzamide
CID 176898107
7-benzoyl-5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 18592568
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617
1-[(3,4-dichlorophenyl)methyl]-5-methoxy-N-methylindole-3-carboxamide
CID 145438430

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione?
The IUPAC name of (4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione (CID 16741548) is (4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione.
What is the SMILES notation for (4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione?
The canonical SMILES for (4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione is COc1ccc2c(c1)c(/C(O)=C1\COC(=O)C1=O)cn2Cc1ccc(F)cc1.
What is the InChIKey of (4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione?
The InChIKey is MXEPCNRVLUIMQA-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H16FNO5/c1-27-14-6-7-18-15(8-14)16(19(24)17-11-28-21(26)20(17)25)10-23(18)9-12-2-4-13(22)5-3-12/h2-8,10,24H,9,11H2,1H3/b19-17-.
What are the key properties of (4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione?
(4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione has a molecular weight of 381.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione is sourced from PubChem (CID 16741548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).