1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine

C21H20FN3O2S — CID 118884486

IUPAC1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc3[nH]ccc3c2)n(S(=O)(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C21H20FN3O2S/c1-14-3-5-18(11-19(14)22)28(26,27)25-13-15(12-23-2)9-21(25)17-4-6-20-16(10-17)7-8-24-20/h3-11,13,23-24H,12H2,1-2H3
InChIKeyRFAWBEZJLZHKCJ-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.04
Rot. Bonds5

About 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine

1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 118884486) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID118884486
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc3[nH]ccc3c2)n(S(=O)(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C21H20FN3O2S/c1-14-3-5-18(11-19(14)22)28(26,27)25-13-15(12-23-2)9-21(25)17-4-6-20-16(10-17)7-8-24-20/h3-11,13,23-24H,12H2,1-2H3
InChIKeyRFAWBEZJLZHKCJ-UHFFFAOYSA-N
XLogP4.04
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.04
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-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
CID 118884562
1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
CID 67084101
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
1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
CID 145016802
4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile
CID 164883786
1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 72948789
N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine
CID 66925275
1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 66925302
1-[5-(2,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66924833
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
CID 90168780

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine (CID 118884486) is 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccc3[nH]ccc3c2)n(S(=O)(=O)c2ccc(C)c(F)c2)c1.
What is the InChIKey of 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is RFAWBEZJLZHKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-14-3-5-18(11-19(14)22)28(26,27)25-13-15(12-23-2)9-21(25)17-4-6-20-16(10-17)7-8-24-20/h3-11,13,23-24H,12H2,1-2H3.
What are the key properties of 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 397.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 118884486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).