(Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C20H15F2NO5 — CID 25193235

IUPAC(Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1c(F)cccc1F
InChIInChI=1S/C20H15F2NO5/c1-28-18-7-3-6-15-19(18)12(16(24)8-17(25)20(26)27)10-23(15)9-11-13(21)4-2-5-14(11)22/h2-8,10,24H,9H2,1H3,(H,26,27)/b16-8-
InChIKeyCXVWORWHNUVETA-PXNMLYILSA-N
MW387.34 g/mol
LogP3.53
Rot. Bonds6

About (Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 25193235) has the molecular formula C20H15F2NO5 and a molecular weight of 387.34 g/mol. Its IUPAC name is (Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID25193235
Molecular FormulaC20H15F2NO5
Molecular Weight387.34 g/mol
Exact Mass387.09
IUPAC Name(Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1c(F)cccc1F
InChIInChI=1S/C20H15F2NO5/c1-28-18-7-3-6-15-19(18)12(16(24)8-17(25)20(26)27)10-23(15)9-11-13(21)4-2-5-14(11)22/h2-8,10,24H,9H2,1H3,(H,26,27)/b16-8-
InChIKeyCXVWORWHNUVETA-PXNMLYILSA-N
XLogP3.53
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10552237
4-(4-iodophenyl)-1-[(4-methoxy-1H-indol-3-yl)methyl]piperidin-4-ol;oxalic acid
CID 49799688
(E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 9913132
(E)-3-[3-(2-Butoxy-3,5-diisopropyl-phenyl)-1-methyl-1H-indol-5-yl]-but-2-enoic acid
CID 10225689
(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid
CID 10791412
4-(1-Benzhydryl-5-fluoro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373374
[1-[(4-Methoxyphenyl)methyl]indol-3-yl]methanol
CID 20109674
4-Methoxy-1-methylindole
CID 595238
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxy-indol-3-yl]-2-hydroxy-4-oxo-but-2-enoate
CID 11567448
ethyl (Z)-4-(1-benzyl-5-methoxy-indol-3-yl)-2-hydroxy-4-oxo-but-2-enoate
CID 11610573
(Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxy-indol-3-yl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 11632075
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 11695776

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 25193235) is (Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is COc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1c(F)cccc1F.
What is the InChIKey of (Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is CXVWORWHNUVETA-PXNMLYILSA-N. The full InChI is InChI=1S/C20H15F2NO5/c1-28-18-7-3-6-15-19(18)12(16(24)8-17(25)20(26)27)10-23(15)9-11-13(21)4-2-5-14(11)22/h2-8,10,24H,9H2,1H3,(H,26,27)/b16-8-.
What are the key properties of (Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 387.34 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 25193235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).