1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate

C32H34N6O3 — CID 135238318

About 1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate

1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 135238318) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate
• PubChem CID: 135238318
• Molecular Formula: C32H34N6O3
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.27
• IUPAC Name: 1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate
• SMILES: CC(OC(=O)C(C)(C)C)n1cc(-c2cccc(C#N)c2)c2cc(-c3cncc(NC(=O)C=CCN(C)C)c3)cnc21
• InChI: InChI=1S/C32H34N6O3/c1-21(41-31(40)32(2,3)4)38-20-28(23-10-7-9-22(13-23)16-33)27-15-25(18-35-30(27)38)24-14-26(19-34-17-24)36-29(39)11-8-12-37(5)6/h7-11,13-15,17-21H,12H2,1-6H3,(H,36,39)
• InChIKey: FZLMOUKSLSSVDB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate (CID 135238318) is 1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)n1cc(-c2cccc(C#N)c2)c2cc(-c3cncc(NC(=O)C=CCN(C)C)c3)cnc21.

What is the InChIKey of 1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate?

The InChIKey is FZLMOUKSLSSVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-21(41-31(40)32(2,3)4)38-20-28(23-10-7-9-22(13-23)16-33)27-15-25(18-35-30(27)38)24-14-26(19-34-17-24)36-29(39)11-8-12-37(5)6/h7-11,13-15,17-21H,12H2,1-6H3,(H,36,39).

What are the key properties of 1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate?

1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 550.66 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 135238318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).