[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate

C28H28N5O6P — CID 135237843

About [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate

[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 135237843) has the molecular formula C28H28N5O6P and a molecular weight of 561.54 g/mol. Its IUPAC name is [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 135237843
• Molecular Formula: C28H28N5O6P
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.18
• IUPAC Name: [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
• SMILES: COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3COP(=O)(O)O)c1
• InChI: InChI=1S/C28H28N5O6P/c1-32(2)9-5-8-27(34)31-23-11-21(12-24(14-23)38-3)22-13-25-26(20-7-4-6-19(10-20)15-29)17-33(28(25)30-16-22)18-39-40(35,36)37/h4-8,10-14,16-17H,9,18H2,1-3H3,(H,31,34)(H2,35,36,37)/b8-5+
• InChIKey: MJTJWKNDDXZWBU-VMPITWQZSA-N
• XLogP: 4.37
• TPSA: 149.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate (CID 135237843) is [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate is COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3COP(=O)(O)O)c1.

What is the InChIKey of [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

The InChIKey is MJTJWKNDDXZWBU-VMPITWQZSA-N. The full InChI is InChI=1S/C28H28N5O6P/c1-32(2)9-5-8-27(34)31-23-11-21(12-24(14-23)38-3)22-13-25-26(20-7-4-6-19(10-20)15-29)17-33(28(25)30-16-22)18-39-40(35,36)37/h4-8,10-14,16-17H,9,18H2,1-3H3,(H,31,34)(H2,35,36,37)/b8-5+.

What are the key properties of [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 561.54 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135237843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).