1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine

C18H19ClN2S — CID 139789102

IUPAC1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine
SMILESCCCc1cc2cc(SC)cnc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2S/c1-3-4-16-9-14-10-17(22-2)11-20-18(14)21(16)12-13-5-7-15(19)8-6-13/h5-11H,3-4,12H2,1-2H3
InChIKeyRMGGGAUGRNTBKO-UHFFFAOYSA-N
MW330.88 g/mol
LogP5.41
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine

1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine (PubChem CID 139789102) has the molecular formula C18H19ClN2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine
PubChem CID139789102
Molecular FormulaC18H19ClN2S
Molecular Weight330.88 g/mol
Exact Mass330.10
IUPAC Name1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine
SMILESCCCc1cc2cc(SC)cnc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2S/c1-3-4-16-9-14-10-17(22-2)11-20-18(14)21(16)12-13-5-7-15(19)8-6-13/h5-11H,3-4,12H2,1-2H3
InChIKeyRMGGGAUGRNTBKO-UHFFFAOYSA-N
XLogP5.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.88
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine (CID 139789102) is 1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine is CCCc1cc2cc(SC)cnc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine?
The InChIKey is RMGGGAUGRNTBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2S/c1-3-4-16-9-14-10-17(22-2)11-20-18(14)21(16)12-13-5-7-15(19)8-6-13/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine?
1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine has a molecular weight of 330.88 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 139789102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).