1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one

C18H16N2O4 — CID 5331091

IUPAC1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
SMILESO=C1Nc2cccc(CCO)c2/C1=C/c1[nH]cc2c1CCOC2=O
InChIInChI=1S/C18H16N2O4/c21-6-4-10-2-1-3-14-16(10)12(17(22)20-14)8-15-11-5-7-24-18(23)13(11)9-19-15/h1-3,8-9,19,21H,4-7H2,(H,20,22)/b12-8-
InChIKeyKJUURYWTEJSJCF-WQLSENKSSA-N
MW324.34 g/mol
LogP1.76
Rot. Bonds3

About 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one

1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one (PubChem CID 5331091) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
PubChem CID5331091
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
SMILESO=C1Nc2cccc(CCO)c2/C1=C/c1[nH]cc2c1CCOC2=O
InChIInChI=1S/C18H16N2O4/c21-6-4-10-2-1-3-14-16(10)12(17(22)20-14)8-15-11-5-7-24-18(23)13(11)9-19-15/h1-3,8-9,19,21H,4-7H2,(H,20,22)/b12-8-
InChIKeyKJUURYWTEJSJCF-WQLSENKSSA-N
XLogP1.76
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The IUPAC name of 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one (CID 5331091) is 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one.
What is the SMILES notation for 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The canonical SMILES for 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one is O=C1Nc2cccc(CCO)c2/C1=C/c1[nH]cc2c1CCOC2=O.
What is the InChIKey of 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The InChIKey is KJUURYWTEJSJCF-WQLSENKSSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-6-4-10-2-1-3-14-16(10)12(17(22)20-14)8-15-11-5-7-24-18(23)13(11)9-19-15/h1-3,8-9,19,21H,4-7H2,(H,20,22)/b12-8-.
What are the key properties of 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one has a molecular weight of 324.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one is sourced from PubChem (CID 5331091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).