4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid

C19H15F2NO3 — CID 139328131

IUPAC4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
SMILESCn1cc(C(CC(=O)c2ccc(F)cc2F)C(=O)O)c2ccccc21
InChIInChI=1S/C19H15F2NO3/c1-22-10-15(12-4-2-3-5-17(12)22)14(19(24)25)9-18(23)13-7-6-11(20)8-16(13)21/h2-8,10,14H,9H2,1H3,(H,24,25)
InChIKeyGAZGOKMXOJFIGO-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.90
Rot. Bonds5

About 4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid

4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid (PubChem CID 139328131) has the molecular formula C19H15F2NO3 and a molecular weight of 343.33 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
PubChem CID139328131
Molecular FormulaC19H15F2NO3
Molecular Weight343.33 g/mol
Exact Mass343.10
IUPAC Name4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
SMILESCn1cc(C(CC(=O)c2ccc(F)cc2F)C(=O)O)c2ccccc21
InChIInChI=1S/C19H15F2NO3/c1-22-10-15(12-4-2-3-5-17(12)22)14(19(24)25)9-18(23)13-7-6-11(20)8-16(13)21/h2-8,10,14H,9H2,1H3,(H,24,25)
InChIKeyGAZGOKMXOJFIGO-UHFFFAOYSA-N
XLogP3.90
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-difluorophenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 129235177
4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 139340122
4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid
CID 139328118
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
(3R)-3-(1-methylindol-3-yl)-1-phenylbutan-1-one
CID 101252968
2-(3-fluorophenyl)-1-(1-methylindol-3-yl)ethanone
CID 43340234
1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one
CID 55262244
N-butan-2-yl-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
CID 42776899
ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
(2S)-2-(1-ethylindol-3-yl)butanedioic acid
CID 1096245
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-fluorobenzamide
CID 90490697
3-cyclopropyl-2-(1-methylindol-3-yl)propanamide
CID 67395297

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid (CID 139328131) is 4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid is Cn1cc(C(CC(=O)c2ccc(F)cc2F)C(=O)O)c2ccccc21.
What is the InChIKey of 4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid?
The InChIKey is GAZGOKMXOJFIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO3/c1-22-10-15(12-4-2-3-5-17(12)22)14(19(24)25)9-18(23)13-7-6-11(20)8-16(13)21/h2-8,10,14H,9H2,1H3,(H,24,25).
What are the key properties of 4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid?
4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid has a molecular weight of 343.33 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 139328131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).