ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate

C31H31N5O4S — CID 150841143

About ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate

ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 150841143) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
• PubChem CID: 150841143
• Molecular Formula: C31H31N5O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.21
• IUPAC Name: ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
• SMILES: CCOC(=O)CN(c1ccc2c(c1)nc(CCc1ccc(N)cc1)n2C1CC1)S(=O)(=O)c1cccc2cccnc12
• InChI: InChI=1S/C31H31N5O4S/c1-2-40-30(37)20-35(41(38,39)28-7-3-5-22-6-4-18-33-31(22)28)25-15-16-27-26(19-25)34-29(36(27)24-13-14-24)17-10-21-8-11-23(32)12-9-21/h3-9,11-12,15-16,18-19,24H,2,10,13-14,17,20,32H2,1H3
• InChIKey: KNZZKZHZUYXOIS-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 120.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?

The IUPAC name of ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate (CID 150841143) is ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate.

What is the SMILES notation for ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?

The canonical SMILES for ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate is CCOC(=O)CN(c1ccc2c(c1)nc(CCc1ccc(N)cc1)n2C1CC1)S(=O)(=O)c1cccc2cccnc12.

What is the InChIKey of ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?

The InChIKey is KNZZKZHZUYXOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-2-40-30(37)20-35(41(38,39)28-7-3-5-22-6-4-18-33-31(22)28)25-15-16-27-26(19-25)34-29(36(27)24-13-14-24)17-10-21-8-11-23(32)12-9-21/h3-9,11-12,15-16,18-19,24H,2,10,13-14,17,20,32H2,1H3.

What are the key properties of ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?

ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 569.69 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 150841143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).