1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone

C20H19BrCl3N3O3S — CID 151564793

IUPAC1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone
SMILESO=C(N1CCN(c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H19BrCl3N3O3S/c21-15-1-4-17(5-2-15)31(29,30)27-8-7-14-13-16(3-6-18(14)27)25-9-11-26(12-10-25)19(28)20(22,23)24/h1-6,13H,7-12H2
InChIKeyQDEZSURVHSFECY-UHFFFAOYSA-N
MW567.72 g/mol
LogP4.22
Rot. Bonds3

About 1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone

1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone (PubChem CID 151564793) has the molecular formula C20H19BrCl3N3O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone
PubChem CID151564793
Molecular FormulaC20H19BrCl3N3O3S
Molecular Weight567.72 g/mol
Exact Mass564.94
IUPAC Name1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone
SMILESO=C(N1CCN(c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H19BrCl3N3O3S/c21-15-1-4-17(5-2-15)31(29,30)27-8-7-14-13-16(3-6-18(14)27)25-9-11-26(12-10-25)19(28)20(22,23)24/h1-6,13H,7-12H2
InChIKeyQDEZSURVHSFECY-UHFFFAOYSA-N
XLogP4.22
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone?
The IUPAC name of 1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone (CID 151564793) is 1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone.
What is the SMILES notation for 1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone?
The canonical SMILES for 1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone is O=C(N1CCN(c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone?
The InChIKey is QDEZSURVHSFECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrCl3N3O3S/c21-15-1-4-17(5-2-15)31(29,30)27-8-7-14-13-16(3-6-18(14)27)25-9-11-26(12-10-25)19(28)20(22,23)24/h1-6,13H,7-12H2.
What are the key properties of 1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone?
1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone has a molecular weight of 567.72 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-bromophenyl)sulfonyl-2,3-dihydroindol-5-yl]piperazin-1-yl]-2,2,2-trichloroethanone is sourced from PubChem (CID 151564793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).