(3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid

C17H12N2O5 — CID 5331086

IUPAC(3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid
SMILESO=C1Nc2ccc(C(=O)O)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIInChI=1S/C17H12N2O5/c20-15-11(10-5-8(16(21)22)1-2-13(10)19-15)6-14-9-3-4-24-17(23)12(9)7-18-14/h1-2,5-7,18H,3-4H2,(H,19,20)(H,21,22)/b11-6-
InChIKeyMMAAFRFXWDLEGA-WDZFZDKYSA-N
MW324.29 g/mol
LogP1.92
Rot. Bonds2

About (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid

(3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid (PubChem CID 5331086) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name(3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid
PubChem CID5331086
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid
SMILESO=C1Nc2ccc(C(=O)O)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIInChI=1S/C17H12N2O5/c20-15-11(10-5-8(16(21)22)1-2-13(10)19-15)6-14-9-3-4-24-17(23)12(9)7-18-14/h1-2,5-7,18H,3-4H2,(H,19,20)(H,21,22)/b11-6-
InChIKeyMMAAFRFXWDLEGA-WDZFZDKYSA-N
XLogP1.92
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid?
The IUPAC name of (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid (CID 5331086) is (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid.
What is the SMILES notation for (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid?
The canonical SMILES for (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid is O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1[nH]cc2c1CCOC2=O.
What is the InChIKey of (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid?
The InChIKey is MMAAFRFXWDLEGA-WDZFZDKYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-15-11(10-5-8(16(21)22)1-2-13(10)19-15)6-14-9-3-4-24-17(23)12(9)7-18-14/h1-2,5-7,18H,3-4H2,(H,19,20)(H,21,22)/b11-6-.
What are the key properties of (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid?
(3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid has a molecular weight of 324.29 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 5331086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).