1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone

C21H18Cl2F3N3O2S2 — CID 164863487

IUPAC1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(S(=O)c2ccc(SNc3ccc(Cl)c4c(Cl)c[nH]c34)cc2)CC1)C(F)(F)F
InChIInChI=1S/C21H18Cl2F3N3O2S2/c22-15-5-6-17(19-18(15)16(23)11-27-19)28-32-12-1-3-13(4-2-12)33(31)14-7-9-29(10-8-14)20(30)21(24,25)26/h1-6,11,14,27-28H,7-10H2
InChIKeyYDJLQMVOBKWYKL-UHFFFAOYSA-N
MW536.43 g/mol
LogP6.25
Rot. Bonds5

About 1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 164863487) has the molecular formula C21H18Cl2F3N3O2S2 and a molecular weight of 536.43 g/mol. Its IUPAC name is 1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID164863487
Molecular FormulaC21H18Cl2F3N3O2S2
Molecular Weight536.43 g/mol
Exact Mass535.02
IUPAC Name1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(S(=O)c2ccc(SNc3ccc(Cl)c4c(Cl)c[nH]c34)cc2)CC1)C(F)(F)F
InChIInChI=1S/C21H18Cl2F3N3O2S2/c22-15-5-6-17(19-18(15)16(23)11-27-19)28-32-12-1-3-13(4-2-12)33(31)14-7-9-29(10-8-14)20(30)21(24,25)26/h1-6,11,14,27-28H,7-10H2
InChIKeyYDJLQMVOBKWYKL-UHFFFAOYSA-N
XLogP6.25
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-((2-chlorobenzyl)sulfonyl)-1H-indol-1-yl)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 16021383
N-(3,4-dichloro-1H-indol-7-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 175664445
N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide
CID 164863435
1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 164863443
3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 164863458
1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 164863464
N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide
CID 164863472
N-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]phenyl]-N-propyl-1-(2,2,2-trifluoroacetyl)piperidine-4-sulfonamide
CID 164863477
3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine
CID 164863501
N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 164863502
N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-(propylsulfonylamino)benzenesulfonamide
CID 164863505
4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide
CID 164863507

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone (CID 164863487) is 1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(S(=O)c2ccc(SNc3ccc(Cl)c4c(Cl)c[nH]c34)cc2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is YDJLQMVOBKWYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O2S2/c22-15-5-6-17(19-18(15)16(23)11-27-19)28-32-12-1-3-13(4-2-12)33(31)14-7-9-29(10-8-14)20(30)21(24,25)26/h1-6,11,14,27-28H,7-10H2.
What are the key properties of 1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 536.43 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164863487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).