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

C17H13N3O4 — CID 5331098

IUPAC(3Z)-2-oxo-3-[(4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid
SMILESO=C1Nc2ccc(C(=O)O)cc2/C1=C/c1[nH]cc2c1CCNC2=O
InChIInChI=1S/C17H13N3O4/c21-15-12-7-19-14(9(12)3-4-18-15)6-11-10-5-8(17(23)24)1-2-13(10)20-16(11)22/h1-2,5-7,19H,3-4H2,(H,18,21)(H,20,22)(H,23,24)/b11-6-
InChIKeyQEJMEZANRAPVRH-WDZFZDKYSA-N
MW323.31 g/mol
LogP1.49
Rot. Bonds2

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

(3Z)-2-oxo-3-[(4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid (PubChem CID 5331098) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is (3Z)-2-oxo-3-[(4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name(3Z)-2-oxo-3-[(4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid
PubChem CID5331098
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name(3Z)-2-oxo-3-[(4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid
SMILESO=C1Nc2ccc(C(=O)O)cc2/C1=C/c1[nH]cc2c1CCNC2=O
InChIInChI=1S/C17H13N3O4/c21-15-12-7-19-14(9(12)3-4-18-15)6-11-10-5-8(17(23)24)1-2-13(10)20-16(11)22/h1-2,5-7,19H,3-4H2,(H,18,21)(H,20,22)(H,23,24)/b11-6-
InChIKeyQEJMEZANRAPVRH-WDZFZDKYSA-N
XLogP1.49
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid?
The IUPAC name of (3Z)-2-oxo-3-[(4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid (CID 5331098) is (3Z)-2-oxo-3-[(4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid.
What is the SMILES notation for (3Z)-2-oxo-3-[(4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid?
The canonical SMILES for (3Z)-2-oxo-3-[(4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid is O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1[nH]cc2c1CCNC2=O.
What is the InChIKey of (3Z)-2-oxo-3-[(4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid?
The InChIKey is QEJMEZANRAPVRH-WDZFZDKYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-15-12-7-19-14(9(12)3-4-18-15)6-11-10-5-8(17(23)24)1-2-13(10)20-16(11)22/h1-2,5-7,19H,3-4H2,(H,18,21)(H,20,22)(H,23,24)/b11-6-.
What are the key properties of (3Z)-2-oxo-3-[(4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid?
(3Z)-2-oxo-3-[(4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid has a molecular weight of 323.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-oxo-3-[(4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)methylidene]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 5331098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).