4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid

C20H17F2NO3 — CID 71767988

IUPAC4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(CO)CCC4)cc3)c(F)c12
InChIInChI=1S/C20H17F2NO3/c21-14-8-15-17(13(9-23-15)19(25)26)18(22)16(14)11-2-4-12(5-3-11)20(10-24)6-1-7-20/h2-5,8-9,23-24H,1,6-7,10H2,(H,25,26)
InChIKeyQROCFHQHLVJSBH-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.23
Rot. Bonds4

About 4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid

4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid (PubChem CID 71767988) has the molecular formula C20H17F2NO3 and a molecular weight of 357.36 g/mol. Its IUPAC name is 4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid
PubChem CID71767988
Molecular FormulaC20H17F2NO3
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(CO)CCC4)cc3)c(F)c12
InChIInChI=1S/C20H17F2NO3/c21-14-8-15-17(13(9-23-15)19(25)26)18(22)16(14)11-2-4-12(5-3-11)20(10-24)6-1-7-20/h2-5,8-9,23-24H,1,6-7,10H2,(H,25,26)
InChIKeyQROCFHQHLVJSBH-UHFFFAOYSA-N
XLogP4.23
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid (CID 71767988) is 4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(CO)CCC4)cc3)c(F)c12.
What is the InChIKey of 4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is QROCFHQHLVJSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3/c21-14-8-15-17(13(9-23-15)19(25)26)18(22)16(14)11-2-4-12(5-3-11)20(10-24)6-1-7-20/h2-5,8-9,23-24H,1,6-7,10H2,(H,25,26).
What are the key properties of 4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid?
4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 357.36 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 71767988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).