1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole

C22H22FN3O2S — CID 145409072

IUPAC1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole
SMILESCCC(F)c1cc2c(cc1-c1cnn(C)c1)cc(C)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22FN3O2S/c1-4-21(23)20-12-22-16(11-19(20)17-13-24-25(3)14-17)10-15(2)26(22)29(27,28)18-8-6-5-7-9-18/h5-14,21H,4H2,1-3H3
InChIKeyNXCJBQKFTFPXRE-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.01
Rot. Bonds5

About 1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole

1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole (PubChem CID 145409072) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole
PubChem CID145409072
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole
SMILESCCC(F)c1cc2c(cc1-c1cnn(C)c1)cc(C)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22FN3O2S/c1-4-21(23)20-12-22-16(11-19(20)17-13-24-25(3)14-17)10-15(2)26(22)29(27,28)18-8-6-5-7-9-18/h5-14,21H,4H2,1-3H3
InChIKeyNXCJBQKFTFPXRE-UHFFFAOYSA-N
XLogP5.01
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 9924959
(R)-3-(1-methyl-2-pyrrolidinylmethyl)-1-phenylsulfonylindole
CID 11624561
N,N-Dimethyl-3-(phenylsulfonyl)-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine
CID 11772625
[2-(1-Benzenesulfonyl-1H-indol-4-yl)-ethyl]-dimethyl-amine
CID 9862256
[3-(1-Benzenesulfonyl-1H-indol-4-yl)-propyl]-dimethyl-amine
CID 9906059
N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16665608
1-(Benzenesulfonyl)-3-(1-methylpyrrolidin-3-yl)indole
CID 56659681
2-[4-[4-(1-Methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide
CID 118660623
1-Benzenesulfonyl-3-((S)-1-methyl-pyrrolidin-2-ylmethyl)-1H-indole; oxalic acid
CID 44397689
1-(Phenylsulfonyl)-1,5,6,7,8,9-hexahydroazepino[4,5-f]indole
CID 44579085
N-ethyl-4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 46831696
4-[1-(4-fluorophenyl)indazol-5-yl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 46831698

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole?
The IUPAC name of 1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole (CID 145409072) is 1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole is CCC(F)c1cc2c(cc1-c1cnn(C)c1)cc(C)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole?
The InChIKey is NXCJBQKFTFPXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-4-21(23)20-12-22-16(11-19(20)17-13-24-25(3)14-17)10-15(2)26(22)29(27,28)18-8-6-5-7-9-18/h5-14,21H,4H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole?
1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole has a molecular weight of 411.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-(1-fluoropropyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole is sourced from PubChem (CID 145409072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).