3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one

C16H17N3O — CID 56978902

IUPAC3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
SMILESCCc1c(C)[nH]c(C=C2C(=O)Nc3cccnc32)c1C
InChIInChI=1S/C16H17N3O/c1-4-11-9(2)14(18-10(11)3)8-12-15-13(19-16(12)20)6-5-7-17-15/h5-8,18H,4H2,1-3H3,(H,19,20)
InChIKeyZSVHQYPEFQQFBO-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.08
Rot. Bonds2

About 3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one

3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 56978902) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID56978902
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
SMILESCCc1c(C)[nH]c(C=C2C(=O)Nc3cccnc32)c1C
InChIInChI=1S/C16H17N3O/c1-4-11-9(2)14(18-10(11)3)8-12-15-13(19-16(12)20)6-5-7-17-15/h5-8,18H,4H2,1-3H3,(H,19,20)
InChIKeyZSVHQYPEFQQFBO-UHFFFAOYSA-N
XLogP3.08
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one (CID 56978902) is 3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one is CCc1c(C)[nH]c(C=C2C(=O)Nc3cccnc32)c1C.
What is the InChIKey of 3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is ZSVHQYPEFQQFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-4-11-9(2)14(18-10(11)3)8-12-15-13(19-16(12)20)6-5-7-17-15/h5-8,18H,4H2,1-3H3,(H,19,20).
What are the key properties of 3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one?
3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 267.33 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 56978902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).