6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid

C20H18FNO3 — CID 71767990

IUPAC6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4CCCCO4)cc3)cc12
InChIInChI=1S/C20H18FNO3/c21-17-10-18-15(16(11-22-18)20(23)24)9-14(17)12-4-6-13(7-5-12)19-3-1-2-8-25-19/h4-7,9-11,19,22H,1-3,8H2,(H,23,24)
InChIKeyFSHXDAZLNDYYBL-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.91
Rot. Bonds3

About 6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid

6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 71767990) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is 6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid
PubChem CID71767990
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4CCCCO4)cc3)cc12
InChIInChI=1S/C20H18FNO3/c21-17-10-18-15(16(11-22-18)20(23)24)9-14(17)12-4-6-13(7-5-12)19-3-1-2-8-25-19/h4-7,9-11,19,22H,1-3,8H2,(H,23,24)
InChIKeyFSHXDAZLNDYYBL-UHFFFAOYSA-N
XLogP4.91
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid (CID 71767990) is 6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4CCCCO4)cc3)cc12.
What is the InChIKey of 6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is FSHXDAZLNDYYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c21-17-10-18-15(16(11-22-18)20(23)24)9-14(17)12-4-6-13(7-5-12)19-3-1-2-8-25-19/h4-7,9-11,19,22H,1-3,8H2,(H,23,24).
What are the key properties of 6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid?
6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 71767990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).