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

C20H17F2NO3 — CID 121396404

IUPAC4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIInChI=1S/C20H17F2NO3/c21-14-9-15-18(13(10-23-15)20(24)25)19(22)17(14)12-6-4-11(5-7-12)16-3-1-2-8-26-16/h4-7,9-10,16,23H,1-3,8H2,(H,24,25)/t16-/m0/s1
InChIKeyJQJNGAWEMYQJIQ-INIZCTEOSA-N
MW357.36 g/mol
LogP5.05
Rot. Bonds3

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

4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid (PubChem CID 121396404) has the molecular formula C20H17F2NO3 and a molecular weight of 357.36 g/mol. Its IUPAC name is 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid
PubChem CID121396404
Molecular FormulaC20H17F2NO3
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIInChI=1S/C20H17F2NO3/c21-14-9-15-18(13(10-23-15)20(24)25)19(22)17(14)12-6-4-11(5-7-12)16-3-1-2-8-26-16/h4-7,9-10,16,23H,1-3,8H2,(H,24,25)/t16-/m0/s1
InChIKeyJQJNGAWEMYQJIQ-INIZCTEOSA-N
XLogP5.05
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.36
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid (CID 121396404) is 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12.
What is the InChIKey of 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is JQJNGAWEMYQJIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17F2NO3/c21-14-9-15-18(13(10-23-15)20(24)25)19(22)17(14)12-6-4-11(5-7-12)16-3-1-2-8-26-16/h4-7,9-10,16,23H,1-3,8H2,(H,24,25)/t16-/m0/s1.
What are the key properties of 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid?
4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 357.36 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 121396404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).