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

C22H17N3O2 — CID 5331103

IUPAC1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1[nH]cc2c1CCNC2=O
InChIInChI=1S/C22H17N3O2/c26-21-18-12-24-19(16(18)8-9-23-21)11-17-15-7-6-14(10-20(15)25-22(17)27)13-4-2-1-3-5-13/h1-7,10-12,24H,8-9H2,(H,23,26)(H,25,27)/b17-11-
InChIKeyXAOYZCFECWOXGY-BOPFTXTBSA-N
MW355.40 g/mol
LogP3.46
Rot. Bonds2

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

1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 5331103) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID5331103
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1[nH]cc2c1CCNC2=O
InChIInChI=1S/C22H17N3O2/c26-21-18-12-24-19(16(18)8-9-23-21)11-17-15-7-6-14(10-20(15)25-22(17)27)13-4-2-1-3-5-13/h1-7,10-12,24H,8-9H2,(H,23,26)(H,25,27)/b17-11-
InChIKeyXAOYZCFECWOXGY-BOPFTXTBSA-N
XLogP3.46
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.46
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)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one (CID 5331103) is 1-[(Z)-(2-oxo-6-phenyl-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-6-phenyl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one is O=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1[nH]cc2c1CCNC2=O.
What is the InChIKey of 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is XAOYZCFECWOXGY-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H17N3O2/c26-21-18-12-24-19(16(18)8-9-23-21)11-17-15-7-6-14(10-20(15)25-22(17)27)13-4-2-1-3-5-13/h1-7,10-12,24H,8-9H2,(H,23,26)(H,25,27)/b17-11-.
What are the key properties of 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 355.40 g/mol, XLogP of 3.46, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 5331103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).