5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one

C14H11BrN2O2 — CID 2727852

IUPAC5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2C1(O)Cc1ccncc1
InChIInChI=1S/C14H11BrN2O2/c15-10-1-2-12-11(7-10)14(19,13(18)17-12)8-9-3-5-16-6-4-9/h1-7,19H,8H2,(H,17,18)
InChIKeyRPPLCDDMDBHZIC-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.23
Rot. Bonds2

About 5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one

5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one (PubChem CID 2727852) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one
PubChem CID2727852
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2C1(O)Cc1ccncc1
InChIInChI=1S/C14H11BrN2O2/c15-10-1-2-12-11(7-10)14(19,13(18)17-12)8-9-3-5-16-6-4-9/h1-7,19H,8H2,(H,17,18)
InChIKeyRPPLCDDMDBHZIC-UHFFFAOYSA-N
XLogP2.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one (CID 2727852) is 5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one is O=C1Nc2ccc(Br)cc2C1(O)Cc1ccncc1.
What is the InChIKey of 5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one?
The InChIKey is RPPLCDDMDBHZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c15-10-1-2-12-11(7-10)14(19,13(18)17-12)8-9-3-5-16-6-4-9/h1-7,19H,8H2,(H,17,18).
What are the key properties of 5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one?
5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one has a molecular weight of 319.16 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-(pyridin-4-ylmethyl)-1H-indol-2-one is sourced from PubChem (CID 2727852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).