1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine

C20H17F2N3O2S — CID 118884562

IUPAC1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc3[nH]ccc3c2)n(S(=O)(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C20H17F2N3O2S/c1-23-11-13-9-19(15-5-6-18-14(10-15)7-8-24-18)25(12-13)28(26,27)20-16(21)3-2-4-17(20)22/h2-10,12,23-24H,11H2,1H3
InChIKeyBSBJFIWSDXMYBS-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.87
Rot. Bonds5

About 1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine

1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 118884562) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID118884562
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc3[nH]ccc3c2)n(S(=O)(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C20H17F2N3O2S/c1-23-11-13-9-19(15-5-6-18-14(10-15)7-8-24-18)25(12-13)28(26,27)20-16(21)3-2-4-17(20)22/h2-10,12,23-24H,11H2,1H3
InChIKeyBSBJFIWSDXMYBS-UHFFFAOYSA-N
XLogP3.87
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 118884552
1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
CID 118884486
1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
CID 145016802
1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 66925084
1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine
CID 164883775
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
CID 90168780
4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile
CID 164883786
N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine
CID 66925275
1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310393
1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 66925302
1-[5-(2-fluorophenyl)-1-[3-(5-fluoro-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310389
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide
CID 175590494

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine (CID 118884562) is 1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccc3[nH]ccc3c2)n(S(=O)(=O)c2c(F)cccc2F)c1.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is BSBJFIWSDXMYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c1-23-11-13-9-19(15-5-6-18-14(10-15)7-8-24-18)25(12-13)28(26,27)20-16(21)3-2-4-17(20)22/h2-10,12,23-24H,11H2,1H3.
What are the key properties of 1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 401.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 118884562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).