4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid

C19H15F2NO4 — CID 139328118

IUPAC4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCOc1ccc2[nH]cc(C(CC(=O)c3ccc(F)cc3F)C(=O)O)c2c1
InChIInChI=1S/C19H15F2NO4/c1-26-11-3-5-17-13(7-11)15(9-22-17)14(19(24)25)8-18(23)12-4-2-10(20)6-16(12)21/h2-7,9,14,22H,8H2,1H3,(H,24,25)
InChIKeyPPPFOINQKKKMKK-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.90
Rot. Bonds6

About 4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid

4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid (PubChem CID 139328118) has the molecular formula C19H15F2NO4 and a molecular weight of 359.33 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid
PubChem CID139328118
Molecular FormulaC19H15F2NO4
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Name4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCOc1ccc2[nH]cc(C(CC(=O)c3ccc(F)cc3F)C(=O)O)c2c1
InChIInChI=1S/C19H15F2NO4/c1-26-11-3-5-17-13(7-11)15(9-22-17)14(19(24)25)8-18(23)12-4-2-10(20)6-16(12)21/h2-7,9,14,22H,8H2,1H3,(H,24,25)
InChIKeyPPPFOINQKKKMKK-UHFFFAOYSA-N
XLogP3.90
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 139340122
4-(2,4-difluorophenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 129235177
4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid
CID 147786619
5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate
CID 159189108
2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
CID 129234967
(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 98042413
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
2-(5-fluoro-1H-indol-3-yl)hexanoic acid
CID 67748915
4-(2,4-difluorophenyl)-2-(4-ethyl-1H-indol-3-yl)-4-oxobutanoic acid;4-(2,4-difluorophenyl)-2-(4-methyl-1H-indol-3-yl)-4-oxobutanoic acid;4-(2,4-difluorophenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid;4-(2,4-difluorophenyl)-4-oxo-2-(4-propan-2-yl-1H-indol-3-yl)butanoic acid;4-(2,4-difluorophenyl)-4-oxo-2-(4-propyl-1H-indol-3-yl)butanoic acid
CID 158377058
4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
CID 139328131
ethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171199762
ethyl (3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171219289

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid (CID 139328118) is 4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid is COc1ccc2[nH]cc(C(CC(=O)c3ccc(F)cc3F)C(=O)O)c2c1.
What is the InChIKey of 4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid?
The InChIKey is PPPFOINQKKKMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO4/c1-26-11-3-5-17-13(7-11)15(9-22-17)14(19(24)25)8-18(23)12-4-2-10(20)6-16(12)21/h2-7,9,14,22H,8H2,1H3,(H,24,25).
What are the key properties of 4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid?
4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid has a molecular weight of 359.33 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 139328118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).