2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid

C18H16FNO3 — CID 166061227

IUPAC2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid
SMILESCn1c(O)c(CC(=O)O)c2c(Cc3ccccc3)ccc(F)c21
InChIInChI=1S/C18H16FNO3/c1-20-17-14(19)8-7-12(9-11-5-3-2-4-6-11)16(17)13(18(20)23)10-15(21)22/h2-8,23H,9-10H2,1H3,(H,21,22)
InChIKeyFYBZLHYGASINGK-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.24
Rot. Bonds4

About 2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid

2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid (PubChem CID 166061227) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid
PubChem CID166061227
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid
SMILESCn1c(O)c(CC(=O)O)c2c(Cc3ccccc3)ccc(F)c21
InChIInChI=1S/C18H16FNO3/c1-20-17-14(19)8-7-12(9-11-5-3-2-4-6-11)16(17)13(18(20)23)10-15(21)22/h2-8,23H,9-10H2,1H3,(H,21,22)
InChIKeyFYBZLHYGASINGK-UHFFFAOYSA-N
XLogP3.24
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid?
The IUPAC name of 2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid (CID 166061227) is 2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid?
The canonical SMILES for 2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid is Cn1c(O)c(CC(=O)O)c2c(Cc3ccccc3)ccc(F)c21.
What is the InChIKey of 2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid?
The InChIKey is FYBZLHYGASINGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-20-17-14(19)8-7-12(9-11-5-3-2-4-6-11)16(17)13(18(20)23)10-15(21)22/h2-8,23H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid?
2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid has a molecular weight of 313.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid is sourced from PubChem (CID 166061227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).