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

C30H34N4O4 — CID 170559546

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

ethyl 2-[2-[[5-(3-carbamimidoyl-2-ethoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559546) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(3-carbamimidoyl-2-ethoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(3-carbamimidoyl-2-ethoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• PubChem CID: 170559546
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: ethyl 2-[2-[[5-(3-carbamimidoyl-2-ethoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• SMILES: [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)OCC)nn3C(C)C)c1OCC
• InChI: InChI=1S/C30H34N4O4/c1-5-36-28(35)17-21-10-7-8-13-27(21)38-18-25-24-16-20(14-15-26(24)34(33-25)19(3)4)22-11-9-12-23(30(31)32)29(22)37-6-2/h7-16,19H,5-6,17-18H2,1-4H3,(H3,31,32)
• InChIKey: GERJHFMIKXBHCT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 112.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-carbamimidoyl-2-ethoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-(3-carbamimidoyl-2-ethoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 170559546) is ethyl 2-[2-[[5-(3-carbamimidoyl-2-ethoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[5-(3-carbamimidoyl-2-ethoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)OCC)nn3C(C)C)c1OCC.

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

The InChIKey is GERJHFMIKXBHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-5-36-28(35)17-21-10-7-8-13-27(21)38-18-25-24-16-20(14-15-26(24)34(33-25)19(3)4)22-11-9-12-23(30(31)32)29(22)37-6-2/h7-16,19H,5-6,17-18H2,1-4H3,(H3,31,32).

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

ethyl 2-[2-[[5-(3-carbamimidoyl-2-ethoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 514.63 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(3-carbamimidoyl-2-ethoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).