2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C21H18ClFN2OS — CID 55733477

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C21H18ClFN2OS/c22-15-1-4-17(5-2-15)27-13-21(26)25-9-7-14(8-10-25)19-12-24-20-11-16(23)3-6-18(19)20/h1-7,11-12,24H,8-10,13H2
InChIKeySQHRBUPYRQWQPC-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.37
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 55733477) has the molecular formula C21H18ClFN2OS and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID55733477
Molecular FormulaC21H18ClFN2OS
Molecular Weight400.91 g/mol
Exact Mass400.08
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C21H18ClFN2OS/c22-15-1-4-17(5-2-15)27-13-21(26)25-9-7-14(8-10-25)19-12-24-20-11-16(23)3-6-18(19)20/h1-7,11-12,24H,8-10,13H2
InChIKeySQHRBUPYRQWQPC-UHFFFAOYSA-N
XLogP5.37
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

(2-chlorophenyl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113087028
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(3-methylphenyl)ethanone
CID 113087040
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-phenylbutan-1-one
CID 60516306
[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-fluorophenyl)methanone
CID 113087091
3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 55730680
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfanylpropan-1-one
CID 56815883
(5S)-5-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidin-2-one
CID 95045762
4-(6-fluoro-1H-indol-3-yl)-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 113087048
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 75452399
6-fluoro-3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55848383
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 55730517
1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 113087076

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 55733477) is 2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is O=C(CSc1ccc(Cl)cc1)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is SQHRBUPYRQWQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2OS/c22-15-1-4-17(5-2-15)27-13-21(26)25-9-7-14(8-10-25)19-12-24-20-11-16(23)3-6-18(19)20/h1-7,11-12,24H,8-10,13H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 400.91 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 55733477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).