N-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine

C15H15BrN4 — CID 59506906

IUPACN-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine
SMILESBrc1c(CNCCc2ccncc2)[nH]c2ncccc12
InChIInChI=1S/C15H15BrN4/c16-14-12-2-1-6-19-15(12)20-13(14)10-18-9-5-11-3-7-17-8-4-11/h1-4,6-8,18H,5,9-10H2,(H,19,20)
InChIKeyXQMSVTWVYLAVCQ-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.05
Rot. Bonds5

About N-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine

N-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine (PubChem CID 59506906) has the molecular formula C15H15BrN4 and a molecular weight of 331.22 g/mol. Its IUPAC name is N-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine
PubChem CID59506906
Molecular FormulaC15H15BrN4
Molecular Weight331.22 g/mol
Exact Mass330.05
IUPAC NameN-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine
SMILESBrc1c(CNCCc2ccncc2)[nH]c2ncccc12
InChIInChI=1S/C15H15BrN4/c16-14-12-2-1-6-19-15(12)20-13(14)10-18-9-5-11-3-7-17-8-4-11/h1-4,6-8,18H,5,9-10H2,(H,19,20)
InChIKeyXQMSVTWVYLAVCQ-UHFFFAOYSA-N
XLogP3.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine?
The IUPAC name of N-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine (CID 59506906) is N-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine.
What is the SMILES notation for N-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine?
The canonical SMILES for N-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine is Brc1c(CNCCc2ccncc2)[nH]c2ncccc12.
What is the InChIKey of N-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine?
The InChIKey is XQMSVTWVYLAVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4/c16-14-12-2-1-6-19-15(12)20-13(14)10-18-9-5-11-3-7-17-8-4-11/h1-4,6-8,18H,5,9-10H2,(H,19,20).
What are the key properties of N-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine?
N-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine has a molecular weight of 331.22 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-2-pyridin-4-ylethanamine is sourced from PubChem (CID 59506906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).