1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole

C28H27FN2O2S — CID 53027411

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCc1ccccc1S(=O)(=O)N1CC=C(c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C28H27FN2O2S/c1-20-7-3-6-10-27(20)34(32,33)30-17-15-23(16-18-30)28-21(2)31(26-9-5-4-8-25(26)28)19-22-11-13-24(29)14-12-22/h3-15H,16-19H2,1-2H3
InChIKeyTUIVWEAXXOPZTH-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.92
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole

1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (PubChem CID 53027411) has the molecular formula C28H27FN2O2S and a molecular weight of 474.60 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
PubChem CID53027411
Molecular FormulaC28H27FN2O2S
Molecular Weight474.60 g/mol
Exact Mass474.18
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCc1ccccc1S(=O)(=O)N1CC=C(c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C28H27FN2O2S/c1-20-7-3-6-10-27(20)34(32,33)30-17-15-23(16-18-30)28-21(2)31(26-9-5-4-8-25(26)28)19-22-11-13-24(29)14-12-22/h3-15H,16-19H2,1-2H3
InChIKeyTUIVWEAXXOPZTH-UHFFFAOYSA-N
XLogP5.92
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 53027410
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 53027606
1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
CID 53027620
1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
CID 53027442
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 53027512
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 46323048
1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
CID 53027439
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 53027499
1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
CID 20867209
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 20932551
3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 53027580
4-[[4-[1-[(4-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 53012550

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (CID 53027411) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is Cc1ccccc1S(=O)(=O)N1CC=C(c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The InChIKey is TUIVWEAXXOPZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O2S/c1-20-7-3-6-10-27(20)34(32,33)30-17-15-23(16-18-30)28-21(2)31(26-9-5-4-8-25(26)28)19-22-11-13-24(29)14-12-22/h3-15H,16-19H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole has a molecular weight of 474.60 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is sourced from PubChem (CID 53027411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).