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

C21H22N4O2 — CID 5331102

IUPAC1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1Nc2cccc(C3CCNCC3)c2/C1=C/c1[nH]cc2c1CCNC2=O
InChIInChI=1S/C21H22N4O2/c26-20-16-11-24-18(14(16)6-9-23-20)10-15-19-13(12-4-7-22-8-5-12)2-1-3-17(19)25-21(15)27/h1-3,10-12,22,24H,4-9H2,(H,23,26)(H,25,27)/b15-10-
InChIKeyORMCURCBAUGAQD-GDNBJRDFSA-N
MW362.43 g/mol
LogP2.26
Rot. Bonds2

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

1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 5331102) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID5331102
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1Nc2cccc(C3CCNCC3)c2/C1=C/c1[nH]cc2c1CCNC2=O
InChIInChI=1S/C21H22N4O2/c26-20-16-11-24-18(14(16)6-9-23-20)10-15-19-13(12-4-7-22-8-5-12)2-1-3-17(19)25-21(15)27/h1-3,10-12,22,24H,4-9H2,(H,23,26)(H,25,27)/b15-10-
InChIKeyORMCURCBAUGAQD-GDNBJRDFSA-N
XLogP2.26
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.26
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 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one (CID 5331102) is 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one is O=C1Nc2cccc(C3CCNCC3)c2/C1=C/c1[nH]cc2c1CCNC2=O.
What is the InChIKey of 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is ORMCURCBAUGAQD-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-20-16-11-24-18(14(16)6-9-23-20)10-15-19-13(12-4-7-22-8-5-12)2-1-3-17(19)25-21(15)27/h1-3,10-12,22,24H,4-9H2,(H,23,26)(H,25,27)/b15-10-.
What are the key properties of 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 362.43 g/mol, XLogP of 2.26, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 5331102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).