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

C16H15BrFN3 — CID 66411003

IUPAC1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine
SMILESCNCc1cn(Cc2ccc(Br)cc2F)c2ncccc12
InChIInChI=1S/C16H15BrFN3/c1-19-8-12-10-21(16-14(12)3-2-6-20-16)9-11-4-5-13(17)7-15(11)18/h2-7,10,19H,8-9H2,1H3
InChIKeyZXYIHXSQMHUJRY-UHFFFAOYSA-N
MW348.22 g/mol
LogP3.71
Rot. Bonds4

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

1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine (PubChem CID 66411003) has the molecular formula C16H15BrFN3 and a molecular weight of 348.22 g/mol. Its IUPAC name is 1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine
PubChem CID66411003
Molecular FormulaC16H15BrFN3
Molecular Weight348.22 g/mol
Exact Mass347.04
IUPAC Name1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine
SMILESCNCc1cn(Cc2ccc(Br)cc2F)c2ncccc12
InChIInChI=1S/C16H15BrFN3/c1-19-8-12-10-21(16-14(12)3-2-6-20-16)9-11-4-5-13(17)7-15(11)18/h2-7,10,19H,8-9H2,1H3
InChIKeyZXYIHXSQMHUJRY-UHFFFAOYSA-N
XLogP3.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine (CID 66411003) is 1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine is CNCc1cn(Cc2ccc(Br)cc2F)c2ncccc12.
What is the InChIKey of 1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine?
The InChIKey is ZXYIHXSQMHUJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3/c1-19-8-12-10-21(16-14(12)3-2-6-20-16)9-11-4-5-13(17)7-15(11)18/h2-7,10,19H,8-9H2,1H3.
What are the key properties of 1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine?
1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine has a molecular weight of 348.22 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66411003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).