2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile

C29H15BrF3N3O2S — CID 147153342

IUPAC2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1c(-c2cccc(Br)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C29H15BrF3N3O2S/c30-21-6-2-3-18(13-21)28-27(26-19(15-34)4-1-5-20(26)16-35)24-14-22(31)9-12-25(24)36(28)39(37,38)23-10-7-17(8-11-23)29(32)33/h1-14,29H
InChIKeyBUKILVURQCZXBI-UHFFFAOYSA-N
MW606.42 g/mol
LogP7.79
Rot. Bonds5

About 2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile

2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 147153342) has the molecular formula C29H15BrF3N3O2S and a molecular weight of 606.42 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile
PubChem CID147153342
Molecular FormulaC29H15BrF3N3O2S
Molecular Weight606.42 g/mol
Exact Mass605.00
IUPAC Name2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1c(-c2cccc(Br)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C29H15BrF3N3O2S/c30-21-6-2-3-18(13-21)28-27(26-19(15-34)4-1-5-20(26)16-35)24-14-22(31)9-12-25(24)36(28)39(37,38)23-10-7-17(8-11-23)29(32)33/h1-14,29H
InChIKeyBUKILVURQCZXBI-UHFFFAOYSA-N
XLogP7.79
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.42
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile (CID 147153342) is 2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-c1c(-c2cccc(Br)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.
What is the InChIKey of 2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile?
The InChIKey is BUKILVURQCZXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15BrF3N3O2S/c30-21-6-2-3-18(13-21)28-27(26-19(15-34)4-1-5-20(26)16-35)24-14-22(31)9-12-25(24)36(28)39(37,38)23-10-7-17(8-11-23)29(32)33/h1-14,29H.
What are the key properties of 2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile?
2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 606.42 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 147153342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).