4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid

C15H11BrN2O2 — CID 118140132

IUPAC4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3c(Br)ccnc32)cc1
InChIInChI=1S/C15H11BrN2O2/c16-13-5-7-17-14-12(13)6-8-18(14)9-10-1-3-11(4-2-10)15(19)20/h1-8H,9H2,(H,19,20)
InChIKeyUJYQAVQCEDKOEU-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.55
Rot. Bonds3

About 4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid

4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid (PubChem CID 118140132) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid
PubChem CID118140132
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3c(Br)ccnc32)cc1
InChIInChI=1S/C15H11BrN2O2/c16-13-5-7-17-14-12(13)6-8-18(14)9-10-1-3-11(4-2-10)15(19)20/h1-8H,9H2,(H,19,20)
InChIKeyUJYQAVQCEDKOEU-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid (CID 118140132) is 4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2ccc3c(Br)ccnc32)cc1.
What is the InChIKey of 4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid?
The InChIKey is UJYQAVQCEDKOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c16-13-5-7-17-14-12(13)6-8-18(14)9-10-1-3-11(4-2-10)15(19)20/h1-8H,9H2,(H,19,20).
What are the key properties of 4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid?
4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid has a molecular weight of 331.17 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 118140132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).