3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one

C18H12N2O2 — CID 155490407

IUPAC3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=c2\ccc3c(c2)C=CN=3)c2ccccc12
InChIInChI=1S/C18H12N2O2/c21-17-14-4-2-1-3-13(14)15(18(22)20-17)10-11-5-6-16-12(9-11)7-8-19-16/h1-10H,(H2,20,21,22)/b11-10+
InChIKeyWYGKPODHGBVFAU-ZHACJKMWSA-N
MW288.31 g/mol
LogP1.67
Rot. Bonds1

About 3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one

3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one (PubChem CID 155490407) has the molecular formula C18H12N2O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one
PubChem CID155490407
Molecular FormulaC18H12N2O2
Molecular Weight288.31 g/mol
Exact Mass288.09
IUPAC Name3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=c2\ccc3c(c2)C=CN=3)c2ccccc12
InChIInChI=1S/C18H12N2O2/c21-17-14-4-2-1-3-13(14)15(18(22)20-17)10-11-5-6-16-12(9-11)7-8-19-16/h1-10H,(H2,20,21,22)/b11-10+
InChIKeyWYGKPODHGBVFAU-ZHACJKMWSA-N
XLogP1.67
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one (CID 155490407) is 3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=c2\ccc3c(c2)C=CN=3)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one?
The InChIKey is WYGKPODHGBVFAU-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H12N2O2/c21-17-14-4-2-1-3-13(14)15(18(22)20-17)10-11-5-6-16-12(9-11)7-8-19-16/h1-10H,(H2,20,21,22)/b11-10+.
What are the key properties of 3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one?
3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one has a molecular weight of 288.31 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(E)-indol-5-ylidenemethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 155490407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).