N-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole

C21H23F3N2OS — CID 162389792

IUPACN-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole
SMILESCCS(=O)NCC1CCC1.Fc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1
InChIInChI=1S/C14H8F3N.C7H15NOS/c15-10-3-1-8(2-4-10)13-6-9-5-11(16)7-12(17)14(9)18-13;1-2-10(9)8-6-7-4-3-5-7/h1-7,18H;7-8H,2-6H2,1H3
InChIKeyNWBOLJWJLWQABI-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.31
Rot. Bonds5

About N-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole

N-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole (PubChem CID 162389792) has the molecular formula C21H23F3N2OS and a molecular weight of 408.49 g/mol. Its IUPAC name is N-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole.

Molecular Properties

Compound NameN-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole
PubChem CID162389792
Molecular FormulaC21H23F3N2OS
Molecular Weight408.49 g/mol
Exact Mass408.15
IUPAC NameN-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole
SMILESCCS(=O)NCC1CCC1.Fc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1
InChIInChI=1S/C14H8F3N.C7H15NOS/c15-10-3-1-8(2-4-10)13-6-9-5-11(16)7-12(17)14(9)18-13;1-2-10(9)8-6-7-4-3-5-7/h1-7,18H;7-8H,2-6H2,1H3
InChIKeyNWBOLJWJLWQABI-UHFFFAOYSA-N
XLogP5.31
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
The IUPAC name of N-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole (CID 162389792) is N-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole.
What is the SMILES notation for N-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
The canonical SMILES for N-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole is CCS(=O)NCC1CCC1.Fc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1.
What is the InChIKey of N-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
The InChIKey is NWBOLJWJLWQABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N.C7H15NOS/c15-10-3-1-8(2-4-10)13-6-9-5-11(16)7-12(17)14(9)18-13;1-2-10(9)8-6-7-4-3-5-7/h1-7,18H;7-8H,2-6H2,1H3.
What are the key properties of N-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
N-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole has a molecular weight of 408.49 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole is sourced from PubChem (CID 162389792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).