3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide

C22H22N4O5 — CID 135987991

About 3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide

3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide (PubChem CID 135987991) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide
• PubChem CID: 135987991
• Molecular Formula: C22H22N4O5
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.16
• IUPAC Name: 3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide
• SMILES: COc1c(C(=O)NC(CO)C(N)=O)ccc2n[nH]c(/C=C/c3ccc(C(C)=O)cc3)c12
• InChI: InChI=1S/C22H22N4O5/c1-12(28)14-6-3-13(4-7-14)5-9-16-19-17(26-25-16)10-8-15(20(19)31-2)22(30)24-18(11-27)21(23)29/h3-10,18,27H,11H2,1-2H3,(H2,23,29)(H,24,30)(H,25,26)/b9-5+
• InChIKey: ZZMUXCCFRGSBOD-WEVVVXLNSA-N
• XLogP: 1.52
• TPSA: 147.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide?

The IUPAC name of 3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide (CID 135987991) is 3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide.

What is the SMILES notation for 3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide?

The canonical SMILES for 3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide is COc1c(C(=O)NC(CO)C(N)=O)ccc2n[nH]c(/C=C/c3ccc(C(C)=O)cc3)c12.

What is the InChIKey of 3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide?

The InChIKey is ZZMUXCCFRGSBOD-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-12(28)14-6-3-13(4-7-14)5-9-16-19-17(26-25-16)10-8-15(20(19)31-2)22(30)24-18(11-27)21(23)29/h3-10,18,27H,11H2,1-2H3,(H2,23,29)(H,24,30)(H,25,26)/b9-5+.

What are the key properties of 3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide?

3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide is sourced from PubChem (CID 135987991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).