1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one

C16H12BrN3O2 — CID 5331100

IUPAC1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1Nc2ccc(Br)cc2/C1=C/c1[nH]cc2c1CCNC2=O
InChIInChI=1S/C16H12BrN3O2/c17-8-1-2-13-10(5-8)11(16(22)20-13)6-14-9-3-4-18-15(21)12(9)7-19-14/h1-2,5-7,19H,3-4H2,(H,18,21)(H,20,22)/b11-6-
InChIKeyGPZPJEOUNUIIMR-WDZFZDKYSA-N
MW358.20 g/mol
LogP2.56
Rot. Bonds1

About 1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one

1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 5331100) has the molecular formula C16H12BrN3O2 and a molecular weight of 358.20 g/mol. Its IUPAC name is 1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID5331100
Molecular FormulaC16H12BrN3O2
Molecular Weight358.20 g/mol
Exact Mass357.01
IUPAC Name1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1Nc2ccc(Br)cc2/C1=C/c1[nH]cc2c1CCNC2=O
InChIInChI=1S/C16H12BrN3O2/c17-8-1-2-13-10(5-8)11(16(22)20-13)6-14-9-3-4-18-15(21)12(9)7-19-14/h1-2,5-7,19H,3-4H2,(H,18,21)(H,20,22)/b11-6-
InChIKeyGPZPJEOUNUIIMR-WDZFZDKYSA-N
XLogP2.56
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one (CID 5331100) is 1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one is O=C1Nc2ccc(Br)cc2/C1=C/c1[nH]cc2c1CCNC2=O.
What is the InChIKey of 1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is GPZPJEOUNUIIMR-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H12BrN3O2/c17-8-1-2-13-10(5-8)11(16(22)20-13)6-14-9-3-4-18-15(21)12(9)7-19-14/h1-2,5-7,19H,3-4H2,(H,18,21)(H,20,22)/b11-6-.
What are the key properties of 1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 358.20 g/mol, XLogP of 2.56, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 5331100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).