[4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate

C30H26ClN9O5 — CID 4693808

About [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate

[4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 4693808) has the molecular formula C30H26ClN9O5 and a molecular weight of 628.05 g/mol. Its IUPAC name is [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate
• PubChem CID: 4693808
• Molecular Formula: C30H26ClN9O5
• Molecular Weight: 628.05 g/mol
• Exact Mass: 627.17
• IUPAC Name: [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate
• SMILES: COc1cc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCc3ccccc32)ccc1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H26ClN9O5/c1-17(20-9-12-24(25(15-20)43-2)44-30(42)19-7-10-21(31)11-8-19)33-35-29(41)26-23(40(38-34-26)28-27(32)36-45-37-28)16-39-14-13-18-5-3-4-6-22(18)39/h3-12,15H,13-14,16H2,1-2H3,(H2,32,36)(H,35,41)
• InChIKey: WGIPUSNVZBWZAW-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 175.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.05
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate?

The IUPAC name of [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 4693808) is [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate.

What is the SMILES notation for [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate?

The canonical SMILES for [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCc3ccccc32)ccc1OC(=O)c1ccc(Cl)cc1.

What is the InChIKey of [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate?

The InChIKey is WGIPUSNVZBWZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN9O5/c1-17(20-9-12-24(25(15-20)43-2)44-30(42)19-7-10-21(31)11-8-19)33-35-29(41)26-23(40(38-34-26)28-27(32)36-45-37-28)16-39-14-13-18-5-3-4-6-22(18)39/h3-12,15H,13-14,16H2,1-2H3,(H2,32,36)(H,35,41).

What are the key properties of [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate?

[4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 628.05 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[N-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 4693808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).