1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile

C22H13FN2O2 — CID 91689562

IUPAC1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile
SMILESN#Cc1cn(C(=O)c2ccc(Oc3ccccc3)c(F)c2)c2ccccc12
InChIInChI=1S/C22H13FN2O2/c23-19-12-15(10-11-21(19)27-17-6-2-1-3-7-17)22(26)25-14-16(13-24)18-8-4-5-9-20(18)25/h1-12,14H
InChIKeyWHWKPFXVHBWERL-UHFFFAOYSA-N
MW356.36 g/mol
LogP5.13
Rot. Bonds3

About 1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile

1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile (PubChem CID 91689562) has the molecular formula C22H13FN2O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is 1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile
PubChem CID91689562
Molecular FormulaC22H13FN2O2
Molecular Weight356.36 g/mol
Exact Mass356.10
IUPAC Name1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile
SMILESN#Cc1cn(C(=O)c2ccc(Oc3ccccc3)c(F)c2)c2ccccc12
InChIInChI=1S/C22H13FN2O2/c23-19-12-15(10-11-21(19)27-17-6-2-1-3-7-17)22(26)25-14-16(13-24)18-8-4-5-9-20(18)25/h1-12,14H
InChIKeyWHWKPFXVHBWERL-UHFFFAOYSA-N
XLogP5.13
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.36
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile?
The IUPAC name of 1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile (CID 91689562) is 1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile?
The canonical SMILES for 1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile is N#Cc1cn(C(=O)c2ccc(Oc3ccccc3)c(F)c2)c2ccccc12.
What is the InChIKey of 1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile?
The InChIKey is WHWKPFXVHBWERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN2O2/c23-19-12-15(10-11-21(19)27-17-6-2-1-3-7-17)22(26)25-14-16(13-24)18-8-4-5-9-20(18)25/h1-12,14H.
What are the key properties of 1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile?
1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile has a molecular weight of 356.36 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile is sourced from PubChem (CID 91689562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).