5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine

C19H15BrClN3S — CID 129162974

IUPAC5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine
SMILESSn1cc(C2=CCN(Cc3cccc(Cl)c3)C=C2)c2cc(Br)cnc21
InChIInChI=1S/C19H15BrClN3S/c20-15-9-17-18(12-24(25)19(17)22-10-15)14-4-6-23(7-5-14)11-13-2-1-3-16(21)8-13/h1-6,8-10,12,25H,7,11H2
InChIKeyJNSOGHCCTGHKEY-UHFFFAOYSA-N
MW432.77 g/mol
LogP5.56
Rot. Bonds3

About 5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine

5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine (PubChem CID 129162974) has the molecular formula C19H15BrClN3S and a molecular weight of 432.77 g/mol. Its IUPAC name is 5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine
PubChem CID129162974
Molecular FormulaC19H15BrClN3S
Molecular Weight432.77 g/mol
Exact Mass430.99
IUPAC Name5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine
SMILESSn1cc(C2=CCN(Cc3cccc(Cl)c3)C=C2)c2cc(Br)cnc21
InChIInChI=1S/C19H15BrClN3S/c20-15-9-17-18(12-24(25)19(17)22-10-15)14-4-6-23(7-5-14)11-13-2-1-3-16(21)8-13/h1-6,8-10,12,25H,7,11H2
InChIKeyJNSOGHCCTGHKEY-UHFFFAOYSA-N
XLogP5.56
TPSA21.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.77
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 70930308
2-(5-bromo-1-methylpyrrolo[2,3-b]pyridin-3-yl)-6-fluorophenol
CID 144646912
6-bromo-4-[(3-chlorophenyl)methoxy]quinolin-3-amine
CID 65126875
5-bromo-2-N-[(3-chlorophenyl)methyl]-2-N-methylpyridine-2,3-diamine
CID 61413712
1-[(3-chlorophenyl)methyl]pyrazol-4-amine
CID 7017127
5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-amine
CID 66629043
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
5-bromo-1-[(3-chlorophenyl)methyl]tetrazole
CID 82093565
2-amino-5-bromo-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide
CID 55086307
8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine
CID 46914273
1-[(3-chlorophenyl)methyl]-4-[(3,5-dimethyl-2-pyridinyl)methyl]piperazine
CID 171916198
1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 146246688

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine (CID 129162974) is 5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine is Sn1cc(C2=CCN(Cc3cccc(Cl)c3)C=C2)c2cc(Br)cnc21.
What is the InChIKey of 5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine?
The InChIKey is JNSOGHCCTGHKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN3S/c20-15-9-17-18(12-24(25)19(17)22-10-15)14-4-6-23(7-5-14)11-13-2-1-3-16(21)8-13/h1-6,8-10,12,25H,7,11H2.
What are the key properties of 5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine?
5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine has a molecular weight of 432.77 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-[(3-chlorophenyl)methyl]-2H-pyridin-4-yl]-1-sulfanylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 129162974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).