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

C28H31N5O4 — CID 170558793

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

ethyl 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170558793) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• PubChem CID: 170558793
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: ethyl 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• SMILES: [H]/N=C(\N)c1nccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)OCC)nn3C(C)C)c1OC
• InChI: InChI=1S/C28H31N5O4/c1-5-36-25(34)15-19-8-6-7-9-24(19)37-16-22-21-14-18(10-11-23(21)33(32-22)17(2)3)20-12-13-31-26(28(29)30)27(20)35-4/h6-14,17H,5,15-16H2,1-4H3,(H3,29,30)
• InChIKey: JSXJIPBBYMMQHS-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 125.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 170558793) is ethyl 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

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

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

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

The InChIKey is JSXJIPBBYMMQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-5-36-25(34)15-19-8-6-7-9-24(19)37-16-22-21-14-18(10-11-23(21)33(32-22)17(2)3)20-12-13-31-26(28(29)30)27(20)35-4/h6-14,17H,5,15-16H2,1-4H3,(H3,29,30).

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

ethyl 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 501.59 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170558793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).