3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole

C21H21FN2O2S — CID 113086926

IUPAC3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c(C)c1
InChIInChI=1S/C21H21FN2O2S/c1-14-3-6-21(15(2)11-14)27(25,26)24-9-7-16(8-10-24)19-13-23-20-5-4-17(22)12-18(19)20/h3-7,11-13,23H,8-10H2,1-2H3
InChIKeyGGXORJKPCXUBTL-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.40
Rot. Bonds3

About 3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole

3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole (PubChem CID 113086926) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole
PubChem CID113086926
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c(C)c1
InChIInChI=1S/C21H21FN2O2S/c1-14-3-6-21(15(2)11-14)27(25,26)24-9-7-16(8-10-24)19-13-23-20-5-4-17(22)12-18(19)20/h3-7,11-13,23H,8-10H2,1-2H3
InChIKeyGGXORJKPCXUBTL-UHFFFAOYSA-N
XLogP4.40
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 113086680
5-fluoro-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 113086924
3-[1-(5-ethylthiophen-2-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole
CID 113086935
[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-methylphenyl)methanone
CID 113086866
3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole
CID 55733538
6-fluoro-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 56809095
5-bromo-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 84569970
3-[1-(4-tert-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 113086699
1-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086905
4-[[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 39668146
[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-fluorophenyl)methanone
CID 113086869
3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-indol-5-amine
CID 114407791

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole?
The IUPAC name of 3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole (CID 113086926) is 3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole is Cc1ccc(S(=O)(=O)N2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c(C)c1.
What is the InChIKey of 3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole?
The InChIKey is GGXORJKPCXUBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-14-3-6-21(15(2)11-14)27(25,26)24-9-7-16(8-10-24)19-13-23-20-5-4-17(22)12-18(19)20/h3-7,11-13,23H,8-10H2,1-2H3.
What are the key properties of 3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole?
3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole has a molecular weight of 384.48 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole is sourced from PubChem (CID 113086926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).