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

C29H32N4O4 — CID 170558943

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

ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170558943) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• PubChem CID: 170558943
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• SMILES: [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)OCC)nn3C(C)C)c1OC
• InChI: InChI=1S/C29H32N4O4/c1-5-36-27(34)16-20-9-6-7-12-26(20)37-17-24-23-15-19(13-14-25(23)33(32-24)18(2)3)21-10-8-11-22(29(30)31)28(21)35-4/h6-15,18H,5,16-17H2,1-4H3,(H3,30,31)
• InChIKey: KPPNVVJSUZVXJF-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 112.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.26
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-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 170558943) is ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)OCC)nn3C(C)C)c1OC.

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

The InChIKey is KPPNVVJSUZVXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-5-36-27(34)16-20-9-6-7-12-26(20)37-17-24-23-15-19(13-14-25(23)33(32-24)18(2)3)21-10-8-11-22(29(30)31)28(21)35-4/h6-15,18H,5,16-17H2,1-4H3,(H3,30,31).

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

ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 500.60 g/mol, XLogP of 5.26, 10 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-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170558943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).