2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide

C26H21N5O5 — CID 11951472

About 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide

2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide (PubChem CID 11951472) has the molecular formula C26H21N5O5 and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide
• PubChem CID: 11951472
• Molecular Formula: C26H21N5O5
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.15
• IUPAC Name: 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide
• SMILES: O=C(Nc1n[nH]c2ccc(Nc3c(NCc4cccc(O)c4)c(=O)c3=O)cc12)C(O)c1ccccc1
• InChI: InChI=1S/C26H21N5O5/c32-17-8-4-5-14(11-17)13-27-20-21(24(35)23(20)34)28-16-9-10-19-18(12-16)25(31-30-19)29-26(36)22(33)15-6-2-1-3-7-15/h1-12,22,27-28,32-33H,13H2,(H2,29,30,31,36)
• InChIKey: JVZVWPYICXWGCO-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 156.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide?

The IUPAC name of 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide (CID 11951472) is 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide.

What is the SMILES notation for 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide?

The canonical SMILES for 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide is O=C(Nc1n[nH]c2ccc(Nc3c(NCc4cccc(O)c4)c(=O)c3=O)cc12)C(O)c1ccccc1.

What is the InChIKey of 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide?

The InChIKey is JVZVWPYICXWGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O5/c32-17-8-4-5-14(11-17)13-27-20-21(24(35)23(20)34)28-16-9-10-19-18(12-16)25(31-30-19)29-26(36)22(33)15-6-2-1-3-7-15/h1-12,22,27-28,32-33H,13H2,(H2,29,30,31,36).

What are the key properties of 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide?

2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide has a molecular weight of 483.48 g/mol, XLogP of 2.89, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide is sourced from PubChem (CID 11951472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).