(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

C21H16FNO4 — CID 73334597

IUPAC(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C21H16FNO4/c22-16-8-5-14(6-9-16)12-23-13-15(18-3-1-2-4-19(18)23)7-10-17(24)11-20(25)21(26)27/h1-11,13,25H,12H2,(H,26,27)/b10-7+,20-11-
InChIKeyHEOPIVCQBXGWFP-VTGAJVDQSA-N
MW365.36 g/mol
LogP3.94
Rot. Bonds6

About (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (PubChem CID 73334597) has the molecular formula C21H16FNO4 and a molecular weight of 365.36 g/mol. Its IUPAC name is (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
PubChem CID73334597
Molecular FormulaC21H16FNO4
Molecular Weight365.36 g/mol
Exact Mass365.11
IUPAC Name(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C21H16FNO4/c22-16-8-5-14(6-9-16)12-23-13-15(18-3-1-2-4-19(18)23)7-10-17(24)11-20(25)21(26)27/h1-11,13,25H,12H2,(H,26,27)/b10-7+,20-11-
InChIKeyHEOPIVCQBXGWFP-VTGAJVDQSA-N
XLogP3.94
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 6479228
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
CID 18799537
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]hydroxylamine
CID 3972019
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 6117816
4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
CID 2235443
(2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 6479230
5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid
CID 54180226
methyl N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 5420937
N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126186657

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The IUPAC name of (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (CID 73334597) is (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is O=C(/C=C(\O)C(=O)O)/C=C/c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The InChIKey is HEOPIVCQBXGWFP-VTGAJVDQSA-N. The full InChI is InChI=1S/C21H16FNO4/c22-16-8-5-14(6-9-16)12-23-13-15(18-3-1-2-4-19(18)23)7-10-17(24)11-20(25)21(26)27/h1-11,13,25H,12H2,(H,26,27)/b10-7+,20-11-.
What are the key properties of (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid has a molecular weight of 365.36 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 73334597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).