1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine

C13H12BrN3S — CID 66416040

IUPAC1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine
SMILESBrc1ccc(CNCc2c[nH]c3ncccc23)s1
InChIInChI=1S/C13H12BrN3S/c14-12-4-3-10(18-12)8-15-6-9-7-17-13-11(9)2-1-5-16-13/h1-5,7,15H,6,8H2,(H,16,17)
InChIKeyPSLJRXWANZNLJE-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.68
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine

1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine (PubChem CID 66416040) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine
PubChem CID66416040
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine
SMILESBrc1ccc(CNCc2c[nH]c3ncccc23)s1
InChIInChI=1S/C13H12BrN3S/c14-12-4-3-10(18-12)8-15-6-9-7-17-13-11(9)2-1-5-16-13/h1-5,7,15H,6,8H2,(H,16,17)
InChIKeyPSLJRXWANZNLJE-UHFFFAOYSA-N
XLogP3.68
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine (CID 66416040) is 1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine is Brc1ccc(CNCc2c[nH]c3ncccc23)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine?
The InChIKey is PSLJRXWANZNLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c14-12-4-3-10(18-12)8-15-6-9-7-17-13-11(9)2-1-5-16-13/h1-5,7,15H,6,8H2,(H,16,17).
What are the key properties of 1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine?
1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine has a molecular weight of 322.23 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 66416040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).