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

C33H35N5O4 — CID 135237606

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

[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 135237606) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 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 2,2-dimethylpropanoate.

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 2,2-dimethylpropanoate
• PubChem CID: 135237606
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3COC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C33H35N5O4/c1-33(2,3)32(40)42-21-38-20-29(23-10-7-9-22(13-23)18-34)28-16-25(19-35-31(28)38)24-14-26(17-27(15-24)41-6)36-30(39)11-8-12-37(4)5/h7-11,13-17,19-20H,12,21H2,1-6H3,(H,36,39)/b11-8+
• InChIKey: JICOIJVTZWFZRP-DHZHZOJOSA-N
• XLogP: 5.85
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.85
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 [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

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 2,2-dimethylpropanoate (CID 135237606) is [3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

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 2,2-dimethylpropanoate?

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 2,2-dimethylpropanoate is COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3COC(=O)C(C)(C)C)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 2,2-dimethylpropanoate?

The InChIKey is JICOIJVTZWFZRP-DHZHZOJOSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-33(2,3)32(40)42-21-38-20-29(23-10-7-9-22(13-23)18-34)28-16-25(19-35-31(28)38)24-14-26(17-27(15-24)41-6)36-30(39)11-8-12-37(4)5/h7-11,13-17,19-20H,12,21H2,1-6H3,(H,36,39)/b11-8+.

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 2,2-dimethylpropanoate?

[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 565.67 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 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 2,2-dimethylpropanoate is sourced from PubChem (CID 135237606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).