ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine

C28H28FN5 — CID 145245434

About ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine

ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine (PubChem CID 145245434) has the molecular formula C28H28FN5 and a molecular weight of 453.57 g/mol. Its IUPAC name is ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine.

Molecular Properties

• Compound Name: ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine
• PubChem CID: 145245434
• Molecular Formula: C28H28FN5
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.23
• IUPAC Name: ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine
• SMILES: CC.CC(C)=N/C=C(\C)c1cnc2n[nH]c(-c3cc4c(-c5cccc(F)c5)cccc4[nH]3)c2c1
• InChI: InChI=1S/C26H22FN5.C2H6/c1-15(2)28-13-16(3)18-11-22-25(31-32-26(22)29-14-18)24-12-21-20(8-5-9-23(21)30-24)17-6-4-7-19(27)10-17;1-2/h4-14,30H,1-3H3,(H,29,31,32);1-2H3/b16-13+
• InChIKey: DJYDPWSNOUUIAS-ZUQRMPMESA-N
• XLogP: 7.78
• TPSA: 69.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine?

The IUPAC name of ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine (CID 145245434) is ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine.

What is the SMILES notation for ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine?

The canonical SMILES for ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine is CC.CC(C)=N/C=C(\C)c1cnc2n[nH]c(-c3cc4c(-c5cccc(F)c5)cccc4[nH]3)c2c1.

What is the InChIKey of ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine?

The InChIKey is DJYDPWSNOUUIAS-ZUQRMPMESA-N. The full InChI is InChI=1S/C26H22FN5.C2H6/c1-15(2)28-13-16(3)18-11-22-25(31-32-26(22)29-14-18)24-12-21-20(8-5-9-23(21)30-24)17-6-4-7-19(27)10-17;1-2/h4-14,30H,1-3H3,(H,29,31,32);1-2H3/b16-13+;.

What are the key properties of ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine?

ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine has a molecular weight of 453.57 g/mol, XLogP of 7.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine is sourced from PubChem (CID 145245434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).