1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C23H23Cl2F3N4OS2 — CID 164863443

IUPAC1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC/N=S(/c1ccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)cc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H23Cl2F3N4OS2/c1-2-30-35(16-9-11-32(12-10-16)22(33)23(26,27)28)15-5-3-14(4-6-15)34-31-19-8-7-17(24)20-18(25)13-29-21(19)20/h3-8,13,16,29,31H,2,9-12H2,1H3
InChIKeyHJYVKPMEHWQYGP-UHFFFAOYSA-N
MW563.50 g/mol
LogP7.33
Rot. Bonds6

About 1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 164863443) has the molecular formula C23H23Cl2F3N4OS2 and a molecular weight of 563.50 g/mol. Its IUPAC name is 1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID164863443
Molecular FormulaC23H23Cl2F3N4OS2
Molecular Weight563.50 g/mol
Exact Mass562.06
IUPAC Name1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC/N=S(/c1ccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)cc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H23Cl2F3N4OS2/c1-2-30-35(16-9-11-32(12-10-16)22(33)23(26,27)28)15-5-3-14(4-6-15)34-31-19-8-7-17(24)20-18(25)13-29-21(19)20/h3-8,13,16,29,31H,2,9-12H2,1H3
InChIKeyHJYVKPMEHWQYGP-UHFFFAOYSA-N
XLogP7.33
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.50
LogP ≤ 57.33
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 164863443) is 1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone is CC/N=S(/c1ccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)cc1)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is HJYVKPMEHWQYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N4OS2/c1-2-30-35(16-9-11-32(12-10-16)22(33)23(26,27)28)15-5-3-14(4-6-15)34-31-19-8-7-17(24)20-18(25)13-29-21(19)20/h3-8,13,16,29,31H,2,9-12H2,1H3.
What are the key properties of 1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 563.50 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164863443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).