(Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C19H13ClFNO4 — CID 11624954

IUPAC(Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C19H13ClFNO4/c20-12-3-6-16-14(7-12)15(17(23)8-18(24)19(25)26)10-22(16)9-11-1-4-13(21)5-2-11/h1-8,10,23H,9H2,(H,25,26)/b17-8-
InChIKeyRLZOCCDYGUIPOU-IUXPMGMMSA-N
MW373.77 g/mol
LogP4.03
Rot. Bonds5

About (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 11624954) has the molecular formula C19H13ClFNO4 and a molecular weight of 373.77 g/mol. Its IUPAC name is (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID11624954
Molecular FormulaC19H13ClFNO4
Molecular Weight373.77 g/mol
Exact Mass373.05
IUPAC Name(Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C19H13ClFNO4/c20-12-3-6-16-14(7-12)15(17(23)8-18(24)19(25)26)10-22(16)9-11-1-4-13(21)5-2-11/h1-8,10,23H,9H2,(H,25,26)/b17-8-
InChIKeyRLZOCCDYGUIPOU-IUXPMGMMSA-N
XLogP4.03
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.77
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 11624954) is (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12.
What is the InChIKey of (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is RLZOCCDYGUIPOU-IUXPMGMMSA-N. The full InChI is InChI=1S/C19H13ClFNO4/c20-12-3-6-16-14(7-12)15(17(23)8-18(24)19(25)26)10-22(16)9-11-1-4-13(21)5-2-11/h1-8,10,23H,9H2,(H,25,26)/b17-8-.
What are the key properties of (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 373.77 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 11624954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).