[3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

C28H28N4O4 — CID 135237983

About [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

[3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 135237983) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 135237983
• Molecular Formula: C28H28N4O4
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.21
• IUPAC Name: [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3COC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C28H28N4O4/c1-6-24(33)31-21-9-7-8-18(12-21)20-13-22-23(19-10-11-29-25(14-19)35-5)16-32(26(22)30-15-20)17-36-27(34)28(2,3)4/h6-16H,1,17H2,2-5H3,(H,31,33)
• InChIKey: LYNLOYYCBHBKOR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (CID 135237983) is [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is C=CC(=O)Nc1cccc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3COC(=O)C(C)(C)C)c1.

What is the InChIKey of [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is LYNLOYYCBHBKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-6-24(33)31-21-9-7-8-18(12-21)20-13-22-23(19-10-11-29-25(14-19)35-5)16-32(26(22)30-15-20)17-36-27(34)28(2,3)4/h6-16H,1,17H2,2-5H3,(H,31,33).

What are the key properties of [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

[3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 484.56 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 135237983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).