3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one

C18H21N3O — CID 57166711

IUPAC3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one
SMILESCC(C)c1cc(C(C)C)c(C=C2C(=O)Nc3ccncc32)[nH]1
InChIInChI=1S/C18H21N3O/c1-10(2)12-7-16(11(3)4)20-17(12)8-13-14-9-19-6-5-15(14)21-18(13)22/h5-11,20H,1-4H3,(H,21,22)
InChIKeyPFAVUOYHXMRPKT-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.15
Rot. Bonds3

About 3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one

3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one (PubChem CID 57166711) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one
PubChem CID57166711
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one
SMILESCC(C)c1cc(C(C)C)c(C=C2C(=O)Nc3ccncc32)[nH]1
InChIInChI=1S/C18H21N3O/c1-10(2)12-7-16(11(3)4)20-17(12)8-13-14-9-19-6-5-15(14)21-18(13)22/h5-11,20H,1-4H3,(H,21,22)
InChIKeyPFAVUOYHXMRPKT-UHFFFAOYSA-N
XLogP4.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
CID 57143605
3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one
CID 57206581
5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one
CID 57038442
(3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one
CID 22500209
(3E)-5-methoxy-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 22500303
5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 57066860
5-ethoxy-3-[(2-ethyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one
CID 78015992
5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 54391150
(3E)-3-[(3-pyridin-3-ylphenyl)methylidene]-1H-indol-2-one
CID 166225937
(3E)-5-fluoro-3-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 22500239
(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 46504696
5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid
CID 68791775

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of 3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one (CID 57166711) is 3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for 3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for 3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one is CC(C)c1cc(C(C)C)c(C=C2C(=O)Nc3ccncc32)[nH]1.
What is the InChIKey of 3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one?
The InChIKey is PFAVUOYHXMRPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-10(2)12-7-16(11(3)4)20-17(12)8-13-14-9-19-6-5-15(14)21-18(13)22/h5-11,20H,1-4H3,(H,21,22).
What are the key properties of 3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one?
3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one has a molecular weight of 295.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 57166711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).