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

C23H27F2N3O2S — CID 168956690

IUPACN-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide
SMILESCC(NS(=O)(=O)C1CC1)c1cn(CC(C)(C)C)c2cc(-c3cncc(F)c3)c(F)cc12
InChIInChI=1S/C23H27F2N3O2S/c1-14(27-31(29,30)17-5-6-17)20-12-28(13-23(2,3)4)22-9-18(21(25)8-19(20)22)15-7-16(24)11-26-10-15/h7-12,14,17,27H,5-6,13H2,1-4H3
InChIKeyMIQQITIVYLTHPS-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.17
Rot. Bonds6

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

N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide (PubChem CID 168956690) has the molecular formula C23H27F2N3O2S and a molecular weight of 447.55 g/mol. Its IUPAC name is N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide
PubChem CID168956690
Molecular FormulaC23H27F2N3O2S
Molecular Weight447.55 g/mol
Exact Mass447.18
IUPAC NameN-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide
SMILESCC(NS(=O)(=O)C1CC1)c1cn(CC(C)(C)C)c2cc(-c3cncc(F)c3)c(F)cc12
InChIInChI=1S/C23H27F2N3O2S/c1-14(27-31(29,30)17-5-6-17)20-12-28(13-23(2,3)4)22-9-18(21(25)8-19(20)22)15-7-16(24)11-26-10-15/h7-12,14,17,27H,5-6,13H2,1-4H3
InChIKeyMIQQITIVYLTHPS-UHFFFAOYSA-N
XLogP5.17
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide?
The IUPAC name of N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide (CID 168956690) is N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide?
The canonical SMILES for N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide is CC(NS(=O)(=O)C1CC1)c1cn(CC(C)(C)C)c2cc(-c3cncc(F)c3)c(F)cc12.
What is the InChIKey of N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide?
The InChIKey is MIQQITIVYLTHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O2S/c1-14(27-31(29,30)17-5-6-17)20-12-28(13-23(2,3)4)22-9-18(21(25)8-19(20)22)15-7-16(24)11-26-10-15/h7-12,14,17,27H,5-6,13H2,1-4H3.
What are the key properties of N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide?
N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide has a molecular weight of 447.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide is sourced from PubChem (CID 168956690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).