2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine

C19H20N2S — CID 67141390

IUPAC2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine
SMILESC=CCn1c(C)c(C)c2ccnc(-c3ccc(SC)cc3)c21
InChIInChI=1S/C19H20N2S/c1-5-12-21-14(3)13(2)17-10-11-20-18(19(17)21)15-6-8-16(22-4)9-7-15/h5-11H,1,12H2,2-4H3
InChIKeyITSPHNOYQFLMFS-UHFFFAOYSA-N
MW308.45 g/mol
LogP5.23
Rot. Bonds4

About 2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine

2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine (PubChem CID 67141390) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine
PubChem CID67141390
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine
SMILESC=CCn1c(C)c(C)c2ccnc(-c3ccc(SC)cc3)c21
InChIInChI=1S/C19H20N2S/c1-5-12-21-14(3)13(2)17-10-11-20-18(19(17)21)15-6-8-16(22-4)9-7-15/h5-11H,1,12H2,2-4H3
InChIKeyITSPHNOYQFLMFS-UHFFFAOYSA-N
XLogP5.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine?
The IUPAC name of 2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine (CID 67141390) is 2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine.
What is the SMILES notation for 2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine?
The canonical SMILES for 2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine is C=CCn1c(C)c(C)c2ccnc(-c3ccc(SC)cc3)c21.
What is the InChIKey of 2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine?
The InChIKey is ITSPHNOYQFLMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1-5-12-21-14(3)13(2)17-10-11-20-18(19(17)21)15-6-8-16(22-4)9-7-15/h5-11H,1,12H2,2-4H3.
What are the key properties of 2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine?
2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine has a molecular weight of 308.45 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-(4-methylsulfanylphenyl)-1-prop-2-enylpyrrolo[2,3-c]pyridine is sourced from PubChem (CID 67141390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).