3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine

C21H27N3 — CID 141113400

IUPAC3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESCCC(C)c1cn(C)c2nc(-c3ccc(C(C)C)nc3)c(C)cc12
InChIInChI=1S/C21H27N3/c1-7-14(4)18-12-24(6)21-17(18)10-15(5)20(23-21)16-8-9-19(13(2)3)22-11-16/h8-14H,7H2,1-6H3
InChIKeyZJKZEFCFBYWICC-UHFFFAOYSA-N
MW321.47 g/mol
LogP5.58
Rot. Bonds4

About 3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine

3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine (PubChem CID 141113400) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is 3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine
PubChem CID141113400
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESCCC(C)c1cn(C)c2nc(-c3ccc(C(C)C)nc3)c(C)cc12
InChIInChI=1S/C21H27N3/c1-7-14(4)18-12-24(6)21-17(18)10-15(5)20(23-21)16-8-9-19(13(2)3)22-11-16/h8-14H,7H2,1-6H3
InChIKeyZJKZEFCFBYWICC-UHFFFAOYSA-N
XLogP5.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine (CID 141113400) is 3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine is CCC(C)c1cn(C)c2nc(-c3ccc(C(C)C)nc3)c(C)cc12.
What is the InChIKey of 3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The InChIKey is ZJKZEFCFBYWICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-7-14(4)18-12-24(6)21-17(18)10-15(5)20(23-21)16-8-9-19(13(2)3)22-11-16/h8-14H,7H2,1-6H3.
What are the key properties of 3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine has a molecular weight of 321.47 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1,5-dimethyl-6-(6-propan-2-yl-3-pyridinyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 141113400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).