methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate

C20H15ClFNO4 — CID 91356448

IUPACmethyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1c(Cc2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H15ClFNO4/c1-27-20(26)18(25)10-17(24)19-14-9-12(21)4-7-15(14)23-16(19)8-11-2-5-13(22)6-3-11/h2-7,9,23H,8,10H2,1H3
InChIKeyHAOBNPFSZCXXGS-UHFFFAOYSA-N
MW387.79 g/mol
LogP3.87
Rot. Bonds6

About methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate

methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate (PubChem CID 91356448) has the molecular formula C20H15ClFNO4 and a molecular weight of 387.79 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate
PubChem CID91356448
Molecular FormulaC20H15ClFNO4
Molecular Weight387.79 g/mol
Exact Mass387.07
IUPAC Namemethyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1c(Cc2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H15ClFNO4/c1-27-20(26)18(25)10-17(24)19-14-9-12(21)4-7-15(14)23-16(19)8-11-2-5-13(22)6-3-11/h2-7,9,23H,8,10H2,1H3
InChIKeyHAOBNPFSZCXXGS-UHFFFAOYSA-N
XLogP3.87
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[(4-fluorophenyl)methyl]-N-methyl-1H-indole-2-carboxamide
CID 55913427
methyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370211
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
methyl 4-chloro-5-fluoro-1H-indole-2-carboxylate
CID 130408699
methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate
CID 121320590
(Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 59977455
methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate
CID 69324670
methyl 2-(2,5-dichloro-1H-indol-3-yl)acetate
CID 70404350
dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate
CID 102366287
methyl 5-fluoro-4-hydroxy-1H-indole-2-carboxylate
CID 131390068
2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide
CID 131722674
methyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate
CID 174457837

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate (CID 91356448) is methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)c1c(Cc2ccc(F)cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate?
The InChIKey is HAOBNPFSZCXXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO4/c1-27-20(26)18(25)10-17(24)19-14-9-12(21)4-7-15(14)23-16(19)8-11-2-5-13(22)6-3-11/h2-7,9,23H,8,10H2,1H3.
What are the key properties of methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate?
methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate has a molecular weight of 387.79 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate is sourced from PubChem (CID 91356448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).