5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane

C18H35BrN2 — CID 143014971

IUPAC5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane
SMILESCC.CC.CC.CC.CCn1cc(C)c2nc(Br)ccc21
InChIInChI=1S/C10H11BrN2.4C2H6/c1-3-13-6-7(2)10-8(13)4-5-9(11)12-10;4*1-2/h4-6H,3H2,1-2H3;4*1-2H3
InChIKeyJTRNFCSRAPJNKI-UHFFFAOYSA-N
MW359.40 g/mol
LogP7.23
Rot. Bonds1

About 5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane

5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane (PubChem CID 143014971) has the molecular formula C18H35BrN2 and a molecular weight of 359.40 g/mol. Its IUPAC name is 5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane.

Molecular Properties

Compound Name5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane
PubChem CID143014971
Molecular FormulaC18H35BrN2
Molecular Weight359.40 g/mol
Exact Mass358.20
IUPAC Name5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane
SMILESCC.CC.CC.CC.CCn1cc(C)c2nc(Br)ccc21
InChIInChI=1S/C10H11BrN2.4C2H6/c1-3-13-6-7(2)10-8(13)4-5-9(11)12-10;4*1-2/h4-6H,3H2,1-2H3;4*1-2H3
InChIKeyJTRNFCSRAPJNKI-UHFFFAOYSA-N
XLogP7.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.40
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane?
The IUPAC name of 5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane (CID 143014971) is 5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane.
What is the SMILES notation for 5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane?
The canonical SMILES for 5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane is CC.CC.CC.CC.CCn1cc(C)c2nc(Br)ccc21.
What is the InChIKey of 5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane?
The InChIKey is JTRNFCSRAPJNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2.4C2H6/c1-3-13-6-7(2)10-8(13)4-5-9(11)12-10;4*1-2/h4-6H,3H2,1-2H3;4*1-2H3.
What are the key properties of 5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane?
5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane has a molecular weight of 359.40 g/mol, XLogP of 7.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane is sourced from PubChem (CID 143014971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).