N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide

C24H27FN4O2S — CID 168956586

IUPACN-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide
SMILESCC(NS(=O)(=O)C1CC1)c1cn(CC(C)(C)C)c2cc(-c3ccc(C#N)nc3)c(F)cc12
InChIInChI=1S/C24H27FN4O2S/c1-15(28-32(30,31)18-7-8-18)21-13-29(14-24(2,3)4)23-10-19(22(25)9-20(21)23)16-5-6-17(11-26)27-12-16/h5-6,9-10,12-13,15,18,28H,7-8,14H2,1-4H3
InChIKeyTWWGWEHITZQAJI-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.90
Rot. Bonds6

About N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide

N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide (PubChem CID 168956586) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide
PubChem CID168956586
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC NameN-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide
SMILESCC(NS(=O)(=O)C1CC1)c1cn(CC(C)(C)C)c2cc(-c3ccc(C#N)nc3)c(F)cc12
InChIInChI=1S/C24H27FN4O2S/c1-15(28-32(30,31)18-7-8-18)21-13-29(14-24(2,3)4)23-10-19(22(25)9-20(21)23)16-5-6-17(11-26)27-12-16/h5-6,9-10,12-13,15,18,28H,7-8,14H2,1-4H3
InChIKeyTWWGWEHITZQAJI-UHFFFAOYSA-N
XLogP4.90
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide?
The IUPAC name of N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide (CID 168956586) is N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide?
The canonical SMILES for N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide is CC(NS(=O)(=O)C1CC1)c1cn(CC(C)(C)C)c2cc(-c3ccc(C#N)nc3)c(F)cc12.
What is the InChIKey of N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide?
The InChIKey is TWWGWEHITZQAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c1-15(28-32(30,31)18-7-8-18)21-13-29(14-24(2,3)4)23-10-19(22(25)9-20(21)23)16-5-6-17(11-26)27-12-16/h5-6,9-10,12-13,15,18,28H,7-8,14H2,1-4H3.
What are the key properties of N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide?
N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide has a molecular weight of 454.57 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide is sourced from PubChem (CID 168956586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).