4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid

C13H14FNO3 — CID 117380669

IUPAC4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
SMILESCN1C(=O)Cc2cc(CCCC(=O)O)cc(F)c21
InChIInChI=1S/C13H14FNO3/c1-15-11(16)7-9-5-8(3-2-4-12(17)18)6-10(14)13(9)15/h5-6H,2-4,7H2,1H3,(H,17,18)
InChIKeyUBWVZRVKALHTPX-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.75
Rot. Bonds4

About 4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid

4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid (PubChem CID 117380669) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
PubChem CID117380669
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
SMILESCN1C(=O)Cc2cc(CCCC(=O)O)cc(F)c21
InChIInChI=1S/C13H14FNO3/c1-15-11(16)7-9-5-8(3-2-4-12(17)18)6-10(14)13(9)15/h5-6H,2-4,7H2,1H3,(H,17,18)
InChIKeyUBWVZRVKALHTPX-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788
4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid
CID 83898817
8-(3,5-difluoro-4-hydroxyphenyl)octanoic acid
CID 70316080
5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid
CID 117393487
methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate
CID 82350338
4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
CID 117388529
5-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pentanoic acid
CID 115218869
4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117428637
5-(3-fluoro-4-methylphenyl)pentanoic acid
CID 169495010
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid
CID 117439547

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid?
The IUPAC name of 4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid (CID 117380669) is 4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid.
What is the SMILES notation for 4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid?
The canonical SMILES for 4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid is CN1C(=O)Cc2cc(CCCC(=O)O)cc(F)c21.
What is the InChIKey of 4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid?
The InChIKey is UBWVZRVKALHTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-15-11(16)7-9-5-8(3-2-4-12(17)18)6-10(14)13(9)15/h5-6H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid?
4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid is sourced from PubChem (CID 117380669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).