1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate

C27H25N4O5P — CID 135238139

About 1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate

1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate (PubChem CID 135238139) has the molecular formula C27H25N4O5P and a molecular weight of 516.49 g/mol. Its IUPAC name is 1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: 1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate
• PubChem CID: 135238139
• Molecular Formula: C27H25N4O5P
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3C(C)OP(=O)(O)OCC)c1
• InChI: InChI=1S/C27H25N4O5P/c1-4-26(32)30-23-11-7-9-20(13-23)22-14-24-25(21-10-6-8-19(12-21)15-28)17-31(27(24)29-16-22)18(3)36-37(33,34)35-5-2/h4,6-14,16-18H,1,5H2,2-3H3,(H,30,32)(H,33,34)
• InChIKey: KEIIICLRCQTTKD-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 126.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate?

The IUPAC name of 1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate (CID 135238139) is 1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate.

What is the SMILES notation for 1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate?

The canonical SMILES for 1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate is C=CC(=O)Nc1cccc(-c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3C(C)OP(=O)(O)OCC)c1.

What is the InChIKey of 1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate?

The InChIKey is KEIIICLRCQTTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N4O5P/c1-4-26(32)30-23-11-7-9-20(13-23)22-14-24-25(21-10-6-8-19(12-21)15-28)17-31(27(24)29-16-22)18(3)36-37(33,34)35-5-2/h4,6-14,16-18H,1,5H2,2-3H3,(H,30,32)(H,33,34).

What are the key properties of 1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate?

1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate has a molecular weight of 516.49 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate is sourced from PubChem (CID 135238139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).