4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid

C21H19F2NO4 — CID 90421797

IUPAC4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(F)c(-c3ccc(OCCC4CCCO4)cc3)c(F)c12
InChIInChI=1S/C21H19F2NO4/c22-16-10-17-19(15(11-24-17)21(25)26)20(23)18(16)12-3-5-14(6-4-12)28-9-7-13-2-1-8-27-13/h3-6,10-11,13,24H,1-2,7-9H2,(H,25,26)
InChIKeyXIMYTEHKYZIYMR-UHFFFAOYSA-N
MW387.38 g/mol
LogP4.76
Rot. Bonds6

About 4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid

4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid (PubChem CID 90421797) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is 4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid
PubChem CID90421797
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(F)c(-c3ccc(OCCC4CCCO4)cc3)c(F)c12
InChIInChI=1S/C21H19F2NO4/c22-16-10-17-19(15(11-24-17)21(25)26)20(23)18(16)12-3-5-14(6-4-12)28-9-7-13-2-1-8-27-13/h3-6,10-11,13,24H,1-2,7-9H2,(H,25,26)
InChIKeyXIMYTEHKYZIYMR-UHFFFAOYSA-N
XLogP4.76
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid (CID 90421797) is 4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(F)c(-c3ccc(OCCC4CCCO4)cc3)c(F)c12.
What is the InChIKey of 4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is XIMYTEHKYZIYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO4/c22-16-10-17-19(15(11-24-17)21(25)26)20(23)18(16)12-3-5-14(6-4-12)28-9-7-13-2-1-8-27-13/h3-6,10-11,13,24H,1-2,7-9H2,(H,25,26).
What are the key properties of 4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid?
4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 387.38 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 90421797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).