5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione

C15H11BrN2O2S — CID 102925063

IUPAC5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione
SMILESCc1cc(C)nc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)c1
InChIInChI=1S/C15H11BrN2O2S/c1-7-3-8(2)17-13(4-7)21-12-6-11-9(5-10(12)16)14(19)15(20)18-11/h3-6H,1-2H3,(H,18,19,20)
InChIKeyRTNIQTNKUQKMTF-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.75
Rot. Bonds2

About 5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione

5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione (PubChem CID 102925063) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is 5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione
PubChem CID102925063
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione
SMILESCc1cc(C)nc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)c1
InChIInChI=1S/C15H11BrN2O2S/c1-7-3-8(2)17-13(4-7)21-12-6-11-9(5-10(12)16)14(19)15(20)18-11/h3-6H,1-2H3,(H,18,19,20)
InChIKeyRTNIQTNKUQKMTF-UHFFFAOYSA-N
XLogP3.75
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione with MolForge

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Related Compounds

6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
CID 80758295
6-[(5-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
CID 80758382
6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
CID 102925059
6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione
CID 64375445
6-[(5-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione
CID 64376258
5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione
CID 79336042
5-bromo-6-pyridin-2-ylsulfanyl-1H-indole-2,3-dione
CID 79336109
5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione
CID 79336320
5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione
CID 79336392
5-bromo-6-[(5-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione
CID 79336463
5-bromo-6-[(5-chloro-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione
CID 79336533
5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione
CID 79336599

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione (CID 102925063) is 5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione is Cc1cc(C)nc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)c1.
What is the InChIKey of 5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione?
The InChIKey is RTNIQTNKUQKMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c1-7-3-8(2)17-13(4-7)21-12-6-11-9(5-10(12)16)14(19)15(20)18-11/h3-6H,1-2H3,(H,18,19,20).
What are the key properties of 5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione?
5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione has a molecular weight of 363.24 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione is sourced from PubChem (CID 102925063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).