2-bromo-N-(2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

C15H12BrN3O2 — CID 49766392

IUPAC2-bromo-N-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESC1=CC=C(C(=C1)C(=O)NC2=CN=C3C(=C2)C=C(N3)CO)Br
InChIInChI=1S/C15H12BrN3O2/c16-13-4-2-1-3-12(13)15(21)19-10-5-9-6-11(8-20)18-14(9)17-7-10/h1-7,20H,8H2,(H,17,18)(H,19,21)
InChIKeyAHDMPEPNBHGIGD-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.00
Rot. Bonds3

About 2-bromo-N-(2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

2-bromo-N-(2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (PubChem CID 49766392) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-bromo-N-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-(2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
PubChem CID49766392
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name2-bromo-N-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESC1=CC=C(C(=C1)C(=O)NC2=CN=C3C(=C2)C=C(N3)CO)Br
InChIInChI=1S/C15H12BrN3O2/c16-13-4-2-1-3-12(13)15(21)19-10-5-9-6-11(8-20)18-14(9)17-7-10/h1-7,20H,8H2,(H,17,18)(H,19,21)
InChIKeyAHDMPEPNBHGIGD-UHFFFAOYSA-N
XLogP2.00
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity382

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The IUPAC name of 2-bromo-N-(2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (CID 49766392) is 2-bromo-N-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 2-bromo-N-(2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The canonical SMILES for 2-bromo-N-(2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is C1=CC=C(C(=C1)C(=O)NC2=CN=C3C(=C2)C=C(N3)CO)Br.
What is the InChIKey of 2-bromo-N-(2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The InChIKey is AHDMPEPNBHGIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c16-13-4-2-1-3-12(13)15(21)19-10-5-9-6-11(8-20)18-14(9)17-7-10/h1-7,20H,8H2,(H,17,18)(H,19,21).
What are the key properties of 2-bromo-N-(2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
2-bromo-N-(2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide has a molecular weight of 346.18 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 49766392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).