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

C20H15ClFNO5 — CID 46918755

IUPAC(Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1cccc(Cl)c1F
InChIInChI=1S/C20H15ClFNO5/c1-28-17-7-3-6-14-18(17)12(15(24)8-16(25)20(26)27)10-23(14)9-11-4-2-5-13(21)19(11)22/h2-8,10,24H,9H2,1H3,(H,26,27)/b15-8-
InChIKeyLYKVLMZJPBOCKE-NVNXTCNLSA-N
MW403.79 g/mol
LogP4.04
Rot. Bonds6

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

(Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 46918755) has the molecular formula C20H15ClFNO5 and a molecular weight of 403.79 g/mol. Its IUPAC name is (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID46918755
Molecular FormulaC20H15ClFNO5
Molecular Weight403.79 g/mol
Exact Mass403.06
IUPAC Name(Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1cccc(Cl)c1F
InChIInChI=1S/C20H15ClFNO5/c1-28-17-7-3-6-14-18(17)12(15(24)8-16(25)20(26)27)10-23(14)9-11-4-2-5-13(21)19(11)22/h2-8,10,24H,9H2,1H3,(H,26,27)/b15-8-
InChIKeyLYKVLMZJPBOCKE-NVNXTCNLSA-N
XLogP4.04
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 54.04
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'}

Analyze (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

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Related Compounds

(Z)-4-(1-benzyl-5-chloro-indol-3-yl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 11566581
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxy-indol-3-yl]-2-hydroxy-4-oxo-but-2-enoate
CID 11567448
(Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 11624954
(Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxy-indol-3-yl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 11632075
ethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxo-but-2-enoate
CID 11697012
(Z)-4-(1-benzyl-5-methoxy-indol-3-yl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 11703059
ethyl (Z)-4-(1-benzyl-5-chloro-indol-3-yl)-2-hydroxy-4-oxo-but-2-enoate
CID 11710713
(Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxy-indol-3-yl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 25066442
(Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 25193234
(Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 25193235
(Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
CID 25193236
(Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
CID 25193237

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 46918755) is (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is COc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1cccc(Cl)c1F.
What is the InChIKey of (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is LYKVLMZJPBOCKE-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H15ClFNO5/c1-28-17-7-3-6-14-18(17)12(15(24)8-16(25)20(26)27)10-23(14)9-11-4-2-5-13(21)19(11)22/h2-8,10,24H,9H2,1H3,(H,26,27)/b15-8-.
What are the key properties of (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 403.79 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 46918755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).