4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid

C12H10FNO3 — CID 82496507

IUPAC4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1c[nH]c2c(F)cccc12
InChIInChI=1S/C12H10FNO3/c13-9-3-1-2-7-8(6-14-12(7)9)10(15)4-5-11(16)17/h1-3,6,14H,4-5H2,(H,16,17)
InChIKeyWRLMIHPDHNVUFZ-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.35
Rot. Bonds4

About 4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid

4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid (PubChem CID 82496507) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is 4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid
PubChem CID82496507
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1c[nH]c2c(F)cccc12
InChIInChI=1S/C12H10FNO3/c13-9-3-1-2-7-8(6-14-12(7)9)10(15)4-5-11(16)17/h1-3,6,14H,4-5H2,(H,16,17)
InChIKeyWRLMIHPDHNVUFZ-UHFFFAOYSA-N
XLogP2.35
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid (CID 82496507) is 4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1c[nH]c2c(F)cccc12.
What is the InChIKey of 4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid?
The InChIKey is WRLMIHPDHNVUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3/c13-9-3-1-2-7-8(6-14-12(7)9)10(15)4-5-11(16)17/h1-3,6,14H,4-5H2,(H,16,17).
What are the key properties of 4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid?
4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid has a molecular weight of 235.21 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-1H-indol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82496507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).