6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid

C20H18BrN3O3S — CID 88593349

IUPAC6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid
SMILESCc1cc2c(cc1Br)c(C#N)c(-c1ccc(S(=O)(=O)O)cn1)n2C1CCCC1
InChIInChI=1S/C20H18BrN3O3S/c1-12-8-19-15(9-17(12)21)16(10-22)20(24(19)13-4-2-3-5-13)18-7-6-14(11-23-18)28(25,26)27/h6-9,11,13H,2-5H2,1H3,(H,25,26,27)
InChIKeyOUTVNHWHOMNZPP-UHFFFAOYSA-N
MW460.35 g/mol
LogP5.01
Rot. Bonds3

About 6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid

6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid (PubChem CID 88593349) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is 6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid.

Molecular Properties

Compound Name6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid
PubChem CID88593349
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid
SMILESCc1cc2c(cc1Br)c(C#N)c(-c1ccc(S(=O)(=O)O)cn1)n2C1CCCC1
InChIInChI=1S/C20H18BrN3O3S/c1-12-8-19-15(9-17(12)21)16(10-22)20(24(19)13-4-2-3-5-13)18-7-6-14(11-23-18)28(25,26)27/h6-9,11,13H,2-5H2,1H3,(H,25,26,27)
InChIKeyOUTVNHWHOMNZPP-UHFFFAOYSA-N
XLogP5.01
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid?
The IUPAC name of 6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid (CID 88593349) is 6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid.
What is the SMILES notation for 6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid?
The canonical SMILES for 6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid is Cc1cc2c(cc1Br)c(C#N)c(-c1ccc(S(=O)(=O)O)cn1)n2C1CCCC1.
What is the InChIKey of 6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid?
The InChIKey is OUTVNHWHOMNZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c1-12-8-19-15(9-17(12)21)16(10-22)20(24(19)13-4-2-3-5-13)18-7-6-14(11-23-18)28(25,26)27/h6-9,11,13H,2-5H2,1H3,(H,25,26,27).
What are the key properties of 6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid?
6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid has a molecular weight of 460.35 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-3-cyano-1-cyclopentyl-6-methylindol-2-yl)pyridine-3-sulfonic acid is sourced from PubChem (CID 88593349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).