ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate

C31H34ClN3O6S — CID 170308457

About ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate

ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate (PubChem CID 170308457) has the molecular formula C31H34ClN3O6S and a molecular weight of 612.15 g/mol. Its IUPAC name is ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate
• PubChem CID: 170308457
• Molecular Formula: C31H34ClN3O6S
• Molecular Weight: 612.15 g/mol
• Exact Mass: 611.19
• IUPAC Name: ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate
• SMILES: CCOC(=O)c1c(C)c2cc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CN(Cc3ccco3)C(=O)C3CC3)ccc2n1C
• InChI: InChI=1S/C31H34ClN3O6S/c1-5-35(42(38,39)25-12-14-28-26(17-25)20(3)29(33(28)4)31(37)40-6-2)27-13-11-23(32)16-22(27)18-34(30(36)21-9-10-21)19-24-8-7-15-41-24/h7-8,11-17,21H,5-6,9-10,18-19H2,1-4H3
• InChIKey: YXZNXKIWKIHGKL-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 102.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.15
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate?

The IUPAC name of ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate (CID 170308457) is ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate.

What is the SMILES notation for ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate?

The canonical SMILES for ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate is CCOC(=O)c1c(C)c2cc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CN(Cc3ccco3)C(=O)C3CC3)ccc2n1C.

What is the InChIKey of ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate?

The InChIKey is YXZNXKIWKIHGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O6S/c1-5-35(42(38,39)25-12-14-28-26(17-25)20(3)29(33(28)4)31(37)40-6-2)27-13-11-23(32)16-22(27)18-34(30(36)21-9-10-21)19-24-8-7-15-41-24/h7-8,11-17,21H,5-6,9-10,18-19H2,1-4H3.

What are the key properties of ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate?

ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate has a molecular weight of 612.15 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate is sourced from PubChem (CID 170308457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).