2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile

C19H17FN2O — CID 166371918

IUPAC2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile
SMILESCC(C)(O)c1ccc(-c2ccc3c(CC#N)c[nH]c3c2)c(F)c1
InChIInChI=1S/C19H17FN2O/c1-19(2,23)14-4-6-15(17(20)10-14)12-3-5-16-13(7-8-21)11-22-18(16)9-12/h3-6,9-11,22-23H,7H2,1-2H3
InChIKeyNHHFBGWSGSDHFI-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.27
Rot. Bonds3

About 2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile

2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile (PubChem CID 166371918) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile
PubChem CID166371918
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile
SMILESCC(C)(O)c1ccc(-c2ccc3c(CC#N)c[nH]c3c2)c(F)c1
InChIInChI=1S/C19H17FN2O/c1-19(2,23)14-4-6-15(17(20)10-14)12-3-5-16-13(7-8-21)11-22-18(16)9-12/h3-6,9-11,22-23H,7H2,1-2H3
InChIKeyNHHFBGWSGSDHFI-UHFFFAOYSA-N
XLogP4.27
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile?
The IUPAC name of 2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile (CID 166371918) is 2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile?
The canonical SMILES for 2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile is CC(C)(O)c1ccc(-c2ccc3c(CC#N)c[nH]c3c2)c(F)c1.
What is the InChIKey of 2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile?
The InChIKey is NHHFBGWSGSDHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O/c1-19(2,23)14-4-6-15(17(20)10-14)12-3-5-16-13(7-8-21)11-22-18(16)9-12/h3-6,9-11,22-23H,7H2,1-2H3.
What are the key properties of 2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile?
2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile has a molecular weight of 308.36 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile is sourced from PubChem (CID 166371918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).