ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

C28H28N4O4 — CID 171763098

About ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 171763098) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• PubChem CID: 171763098
• Molecular Formula: C28H28N4O4
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.21
• IUPAC Name: ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• SMILES: [C-]#[N+]c1nccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)OCC)nn3C(C)C)c1OC
• InChI: InChI=1S/C28H28N4O4/c1-6-35-26(33)16-20-9-7-8-10-25(20)36-17-23-22-15-19(11-12-24(22)32(31-23)18(2)3)21-13-14-30-28(29-4)27(21)34-5/h7-15,18H,6,16-17H2,1-3,5H3
• InChIKey: QYDUSYIUKVUKDS-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 79.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 171763098) is ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is [C-]#[N+]c1nccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)OCC)nn3C(C)C)c1OC.

What is the InChIKey of ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The InChIKey is QYDUSYIUKVUKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-6-35-26(33)16-20-9-7-8-10-25(20)36-17-23-22-15-19(11-12-24(22)32(31-23)18(2)3)21-13-14-30-28(29-4)27(21)34-5/h7-15,18H,6,16-17H2,1-3,5H3.

What are the key properties of ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 484.56 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(2-isocyano-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 171763098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).