(Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C21H18FNO6 — CID 51039352

IUPAC(Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cc(OC)c2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIInChI=1S/C21H18FNO6/c1-28-14-7-15-16(17(24)9-18(25)21(26)27)11-23(20(15)19(8-14)29-2)10-12-3-5-13(22)6-4-12/h3-9,11,24H,10H2,1-2H3,(H,26,27)/b17-9-
InChIKeyPQJLOYUYYFCGMF-MFOYZWKCSA-N
MW399.37 g/mol
LogP3.40
Rot. Bonds7

About (Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 51039352) has the molecular formula C21H18FNO6 and a molecular weight of 399.37 g/mol. Its IUPAC name is (Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID51039352
Molecular FormulaC21H18FNO6
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name(Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cc(OC)c2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIInChI=1S/C21H18FNO6/c1-28-14-7-15-16(17(24)9-18(25)21(26)27)11-23(20(15)19(8-14)29-2)10-12-3-5-13(22)6-4-12/h3-9,11,24H,10H2,1-2H3,(H,26,27)/b17-9-
InChIKeyPQJLOYUYYFCGMF-MFOYZWKCSA-N
XLogP3.40
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
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

(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
(Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 24950231
(Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 86302459
(Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 71592548
(Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 70696543
1-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]ethanone
CID 11580237
(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 58914584
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617
(Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
CID 25193236
N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 6144806
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 67255888
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-dimethoxybenzamide
CID 19409797

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 51039352) is (Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is COc1cc(OC)c2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1.
What is the InChIKey of (Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is PQJLOYUYYFCGMF-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H18FNO6/c1-28-14-7-15-16(17(24)9-18(25)21(26)27)11-23(20(15)19(8-14)29-2)10-12-3-5-13(22)6-4-12/h3-9,11,24H,10H2,1-2H3,(H,26,27)/b17-9-.
What are the key properties of (Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 399.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 51039352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).