(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one

C28H27N3O3 — CID 162656233

IUPAC(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one
SMILESCOc1ccc(CN2CC/C(=C\c3c(-c4ccccc4)n(C)c4ncccc34)C2=O)cc1OC
InChIInChI=1S/C28H27N3O3/c1-30-26(20-8-5-4-6-9-20)23(22-10-7-14-29-27(22)30)17-21-13-15-31(28(21)32)18-19-11-12-24(33-2)25(16-19)34-3/h4-12,14,16-17H,13,15,18H2,1-3H3/b21-17+
InChIKeyLGCLQAHNIMAOIP-HEHNFIMWSA-N
MW453.54 g/mol
LogP5.07
Rot. Bonds6

About (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one

(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one (PubChem CID 162656233) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one
PubChem CID162656233
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one
SMILESCOc1ccc(CN2CC/C(=C\c3c(-c4ccccc4)n(C)c4ncccc34)C2=O)cc1OC
InChIInChI=1S/C28H27N3O3/c1-30-26(20-8-5-4-6-9-20)23(22-10-7-14-29-27(22)30)17-21-13-15-31(28(21)32)18-19-11-12-24(33-2)25(16-19)34-3/h4-12,14,16-17H,13,15,18H2,1-3H3/b21-17+
InChIKeyLGCLQAHNIMAOIP-HEHNFIMWSA-N
XLogP5.07
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.07
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)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one?
The IUPAC name of (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one (CID 162656233) is (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one.
What is the SMILES notation for (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one?
The canonical SMILES for (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one is COc1ccc(CN2CC/C(=C\c3c(-c4ccccc4)n(C)c4ncccc34)C2=O)cc1OC.
What is the InChIKey of (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one?
The InChIKey is LGCLQAHNIMAOIP-HEHNFIMWSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-30-26(20-8-5-4-6-9-20)23(22-10-7-14-29-27(22)30)17-21-13-15-31(28(21)32)18-19-11-12-24(33-2)25(16-19)34-3/h4-12,14,16-17H,13,15,18H2,1-3H3/b21-17+.
What are the key properties of (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one?
(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one has a molecular weight of 453.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]pyrrolidin-2-one is sourced from PubChem (CID 162656233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).