1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone

C26H22N4OS — CID 137086937

About 1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone

1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone (PubChem CID 137086937) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone
• PubChem CID: 137086937
• Molecular Formula: C26H22N4OS
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.15
• IUPAC Name: 1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone
• SMILES: C/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cnccc4C)cc23)c1)c1ccc(C(C)=O)s1
• InChI: InChI=1S/C26H22N4OS/c1-4-19(25-8-7-24(32-25)16(3)31)18-12-23(28-13-18)26-20-11-17(5-6-22(20)29-30-26)21-14-27-10-9-15(21)2/h4-14,28H,1-3H3,(H,29,30)/b19-4+
• InChIKey: VSDJIJNHOBUXNC-RMOCHZDMSA-N
• XLogP: 6.64
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone (CID 137086937) is 1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone is C/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cnccc4C)cc23)c1)c1ccc(C(C)=O)s1.

What is the InChIKey of 1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone?

The InChIKey is VSDJIJNHOBUXNC-RMOCHZDMSA-N. The full InChI is InChI=1S/C26H22N4OS/c1-4-19(25-8-7-24(32-25)16(3)31)18-12-23(28-13-18)26-20-11-17(5-6-22(20)29-30-26)21-14-27-10-9-15(21)2/h4-14,28H,1-3H3,(H,29,30)/b19-4+.

What are the key properties of 1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone?

1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone has a molecular weight of 438.56 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(E)-1-[5-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137086937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).