1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine

C17H18BrN3 — CID 58281281

IUPAC1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine
SMILESCc1cc(N)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C17H18BrN3/c1-9-5-13(18)6-10(2)16(9)21-8-11(3)15-14(19)7-12(4)20-17(15)21/h5-8H,1-4H3,(H2,19,20)
InChIKeyBKMVVZKLZSGEPI-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.60
Rot. Bonds1

About 1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine

1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine (PubChem CID 58281281) has the molecular formula C17H18BrN3 and a molecular weight of 344.26 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine
PubChem CID58281281
Molecular FormulaC17H18BrN3
Molecular Weight344.26 g/mol
Exact Mass343.07
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine
SMILESCc1cc(N)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C17H18BrN3/c1-9-5-13(18)6-10(2)16(9)21-8-11(3)15-14(19)7-12(4)20-17(15)21/h5-8H,1-4H3,(H2,19,20)
InChIKeyBKMVVZKLZSGEPI-UHFFFAOYSA-N
XLogP4.60
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine (CID 58281281) is 1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine is Cc1cc(N)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is BKMVVZKLZSGEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3/c1-9-5-13(18)6-10(2)16(9)21-8-11(3)15-14(19)7-12(4)20-17(15)21/h5-8H,1-4H3,(H2,19,20).
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine?
1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 344.26 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 58281281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).