N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide

C21H22FN3O2S — CID 67101141

IUPACN-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide
SMILESCC(C)[C@@H](C)n1cc(-c2ccc(C#N)cc2F)c2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C21H22FN3O2S/c1-13(2)14(3)25-12-19(17-7-5-15(11-23)9-20(17)22)18-8-6-16(10-21(18)25)24-28(4,26)27/h5-10,12-14,24H,1-4H3/t14-/m1/s1
InChIKeyVFXKJGRTIBWBPT-CQSZACIVSA-N
MW399.49 g/mol
LogP4.91
Rot. Bonds5

About N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide

N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide (PubChem CID 67101141) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide
PubChem CID67101141
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide
SMILESCC(C)[C@@H](C)n1cc(-c2ccc(C#N)cc2F)c2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C21H22FN3O2S/c1-13(2)14(3)25-12-19(17-7-5-15(11-23)9-20(17)22)18-8-6-16(10-21(18)25)24-28(4,26)27/h5-10,12-14,24H,1-4H3/t14-/m1/s1
InChIKeyVFXKJGRTIBWBPT-CQSZACIVSA-N
XLogP4.91
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide with MolForge

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Related Compounds

N-(3-(4-cyanophenyl)-1-isopropyl-1H-indol-6-yl)methanesulfonamide
CID 24739997
(R)-N-(1-sec-butyl-3-(4-cyanophenyl)-1H-indol-6-yl)methanesulfonamide
CID 24740156
N-(3-(4-cyano-3-fluorophenyl)-1-isopropyl-1H-indol-6-yl)methanesulfonamide
CID 51346768
N-(3-(4-cyano-3-methylphenyl)-1-isopropyl-1H-indol-6-yl)methanesulfonamide
CID 53317489
(S)-N-(1-sec-butyl-3-(4-cyanophenyl)-1H-indol-6-yl)methanesulfonamide
CID 24739672
1-(3-Fluorophenyl)sulfonyl-3-methyl-4-piperazin-1-ylindole
CID 168285508
1-Benzenesulfonyl-3-(2-dimethylamino-ethyl)-1H-indole-5-carbonitrile
CID 9863380
2-Naphthalen-1-yl-ethanesulfonic acid [1-(2-dimethylamino-ethyl)-1H-indol-6-yl]-amide
CID 11258709
N-(3-(4-cyanophenyl)-1-ethyl-1H-indol-6-yl)methanesulfonamide
CID 24739836
N-(3-(4-cyanophenyl)-1-methyl-1H-indol-6-yl)methanesulfonamide
CID 53326614
N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide
CID 54575716
N-[4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)phenyl]ethanesulfonamide
CID 58694014

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide?
The IUPAC name of N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide (CID 67101141) is N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide?
The canonical SMILES for N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide is CC(C)[C@@H](C)n1cc(-c2ccc(C#N)cc2F)c2ccc(NS(C)(=O)=O)cc21.
What is the InChIKey of N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide?
The InChIKey is VFXKJGRTIBWBPT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-13(2)14(3)25-12-19(17-7-5-15(11-23)9-20(17)22)18-8-6-16(10-21(18)25)24-28(4,26)27/h5-10,12-14,24H,1-4H3/t14-/m1/s1.
What are the key properties of N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide?
N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide has a molecular weight of 399.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyano-2-fluorophenyl)-1-[(2R)-3-methylbutan-2-yl]indol-6-yl]methanesulfonamide is sourced from PubChem (CID 67101141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).