(3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one

C27H27N5O — CID 162644454

IUPAC(3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one
SMILESCc1nc(C)c(CN2CC/C(=C\c3c(-c4ccccc4)n(C)c4ncccc34)C2=O)nc1C
InChIInChI=1S/C27H27N5O/c1-17-18(2)30-24(19(3)29-17)16-32-14-12-21(27(32)33)15-23-22-11-8-13-28-26(22)31(4)25(23)20-9-6-5-7-10-20/h5-11,13,15H,12,14,16H2,1-4H3/b21-15+
InChIKeyUDXXXVYLDXRZOP-RCCKNPSSSA-N
MW437.55 g/mol
LogP4.77
Rot. Bonds4

About (3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one

(3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one (PubChem CID 162644454) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is (3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one
PubChem CID162644454
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name(3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one
SMILESCc1nc(C)c(CN2CC/C(=C\c3c(-c4ccccc4)n(C)c4ncccc34)C2=O)nc1C
InChIInChI=1S/C27H27N5O/c1-17-18(2)30-24(19(3)29-17)16-32-14-12-21(27(32)33)15-23-22-11-8-13-28-26(22)31(4)25(23)20-9-6-5-7-10-20/h5-11,13,15H,12,14,16H2,1-4H3/b21-15+
InChIKeyUDXXXVYLDXRZOP-RCCKNPSSSA-N
XLogP4.77
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one?
The IUPAC name of (3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one (CID 162644454) is (3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one is Cc1nc(C)c(CN2CC/C(=C\c3c(-c4ccccc4)n(C)c4ncccc34)C2=O)nc1C.
What is the InChIKey of (3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one?
The InChIKey is UDXXXVYLDXRZOP-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H27N5O/c1-17-18(2)30-24(19(3)29-17)16-32-14-12-21(27(32)33)15-23-22-11-8-13-28-26(22)31(4)25(23)20-9-6-5-7-10-20/h5-11,13,15H,12,14,16H2,1-4H3/b21-15+.
What are the key properties of (3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one?
(3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one has a molecular weight of 437.55 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-[(3,5,6-trimethylpyrazin-2-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 162644454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).