N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide

C20H19FN4O2S — CID 56866466

IUPACN-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCc1c(-c2ccccc2F)[nH]c2ccc(CNS(=O)(=O)c3cn(C)cn3)cc12
InChIInChI=1S/C20H19FN4O2S/c1-13-16-9-14(10-23-28(26,27)19-11-25(2)12-22-19)7-8-18(16)24-20(13)15-5-3-4-6-17(15)21/h3-9,11-12,23-24H,10H2,1-2H3
InChIKeyVOTHORJVCRZMKX-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.49
Rot. Bonds5

About N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide

N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56866466) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID56866466
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC NameN-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCc1c(-c2ccccc2F)[nH]c2ccc(CNS(=O)(=O)c3cn(C)cn3)cc12
InChIInChI=1S/C20H19FN4O2S/c1-13-16-9-14(10-23-28(26,27)19-11-25(2)12-22-19)7-8-18(16)24-20(13)15-5-3-4-6-17(15)21/h3-9,11-12,23-24H,10H2,1-2H3
InChIKeyVOTHORJVCRZMKX-UHFFFAOYSA-N
XLogP3.49
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US9656955, Example 351
CID 86295652
(1H-Indol-3-ylmethyl)-(1-methyl-1H-benzoimidazol-2-yl)-amine
CID 652872
5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-thiadiazol-3-amine
CID 9995045
N,N-dimethyl-2-[5-[(2-methylimidazol-1-yl)methyl]-1H-indol-3-yl]ethanamine
CID 10379049
2-[5-(imidazol-1-ylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 10400849
N-benzyl-N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide
CID 17759179
US9156811, Ddd73332
CID 57400517
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,3-dimethylimidazole-4-sulfonamide
CID 59177040
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732
3-(3-ethylimidazol-4-yl)-5-methyl-1H-indole
CID 138691362
3-(3-ethylimidazol-4-yl)-5-fluoro-1H-indole
CID 138691366
3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole
CID 139488518

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide (CID 56866466) is N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide is Cc1c(-c2ccccc2F)[nH]c2ccc(CNS(=O)(=O)c3cn(C)cn3)cc12.
What is the InChIKey of N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is VOTHORJVCRZMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-13-16-9-14(10-23-28(26,27)19-11-25(2)12-22-19)7-8-18(16)24-20(13)15-5-3-4-6-17(15)21/h3-9,11-12,23-24H,10H2,1-2H3.
What are the key properties of N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 398.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56866466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).