1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole

C19H12BrClN2O2S — CID 90102107

IUPAC1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(Br)ncc2Cl)c2ccccc21
InChIInChI=1S/C19H12BrClN2O2S/c20-19-10-15(17(21)11-22-19)16-12-23(18-9-5-4-8-14(16)18)26(24,25)13-6-2-1-3-7-13/h1-12H
InChIKeyIKLLXHZAKQQPDK-UHFFFAOYSA-N
MW447.74 g/mol
LogP5.36
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole

1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole (PubChem CID 90102107) has the molecular formula C19H12BrClN2O2S and a molecular weight of 447.74 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole
PubChem CID90102107
Molecular FormulaC19H12BrClN2O2S
Molecular Weight447.74 g/mol
Exact Mass445.95
IUPAC Name1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(Br)ncc2Cl)c2ccccc21
InChIInChI=1S/C19H12BrClN2O2S/c20-19-10-15(17(21)11-22-19)16-12-23(18-9-5-4-8-14(16)18)26(24,25)13-6-2-1-3-7-13/h1-12H
InChIKeyIKLLXHZAKQQPDK-UHFFFAOYSA-N
XLogP5.36
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.74
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole?
The IUPAC name of 1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole (CID 90102107) is 1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole is O=S(=O)(c1ccccc1)n1cc(-c2cc(Br)ncc2Cl)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole?
The InChIKey is IKLLXHZAKQQPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN2O2S/c20-19-10-15(17(21)11-22-19)16-12-23(18-9-5-4-8-14(16)18)26(24,25)13-6-2-1-3-7-13/h1-12H.
What are the key properties of 1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole?
1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole has a molecular weight of 447.74 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(2-bromo-5-chloro-4-pyridinyl)indole is sourced from PubChem (CID 90102107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).