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

C20H15F2NO5 — CID 25193234

IUPAC(Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1F
InChIInChI=1S/C20H15F2NO5/c1-28-18-4-2-3-15-19(18)13(16(24)8-17(25)20(26)27)10-23(15)9-11-5-6-12(21)7-14(11)22/h2-8,10,24H,9H2,1H3,(H,26,27)/b16-8-
InChIKeyASNNUVJTCOKBQT-PXNMLYILSA-N
MW387.34 g/mol
LogP3.53
Rot. Bonds6

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

(Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 25193234) has the molecular formula C20H15F2NO5 and a molecular weight of 387.34 g/mol. Its IUPAC name is (Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID25193234
Molecular FormulaC20H15F2NO5
Molecular Weight387.34 g/mol
Exact Mass387.09
IUPAC Name(Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1F
InChIInChI=1S/C20H15F2NO5/c1-28-18-4-2-3-15-19(18)13(16(24)8-17(25)20(26)27)10-23(15)9-11-5-6-12(21)7-14(11)22/h2-8,10,24H,9H2,1H3,(H,26,27)/b16-8-
InChIKeyASNNUVJTCOKBQT-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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 25193234) is (Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is COc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1F.
What is the InChIKey of (Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is ASNNUVJTCOKBQT-PXNMLYILSA-N. The full InChI is InChI=1S/C20H15F2NO5/c1-28-18-4-2-3-15-19(18)13(16(24)8-17(25)20(26)27)10-23(15)9-11-5-6-12(21)7-14(11)22/h2-8,10,24H,9H2,1H3,(H,26,27)/b16-8-.
What are the key properties of (Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1-[(2,4-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-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 25193234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).