[4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate

C35H40FN3O5S — CID 67208455

About [4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate

[4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate (PubChem CID 67208455) has the molecular formula C35H40FN3O5S and a molecular weight of 633.79 g/mol. Its IUPAC name is [4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate
• PubChem CID: 67208455
• Molecular Formula: C35H40FN3O5S
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.27
• IUPAC Name: [4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate
• SMILES: CC(C)CC(=O)OCc1ccc(-c2cc3ccc(S(=O)(=O)NC4CCC(C(=O)N[C@H](C)c5ccc(F)cc5)CC4)cc3[nH]2)cc1
• InChI: InChI=1S/C35H40FN3O5S/c1-22(2)18-34(40)44-21-24-4-6-26(7-5-24)32-19-28-12-17-31(20-33(28)38-32)45(42,43)39-30-15-10-27(11-16-30)35(41)37-23(3)25-8-13-29(36)14-9-25/h4-9,12-14,17,19-20,22-23,27,30,38-39H,10-11,15-16,18,21H2,1-3H3,(H,37,41)/t23-,27?,30?/m1/s1
• InChIKey: MLBQHVTWXQNWDM-ZIPJHTSOSA-N
• XLogP: 6.78
• TPSA: 117.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate?

The IUPAC name of [4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate (CID 67208455) is [4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate.

What is the SMILES notation for [4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate?

The canonical SMILES for [4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate is CC(C)CC(=O)OCc1ccc(-c2cc3ccc(S(=O)(=O)NC4CCC(C(=O)N[C@H](C)c5ccc(F)cc5)CC4)cc3[nH]2)cc1.

What is the InChIKey of [4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate?

The InChIKey is MLBQHVTWXQNWDM-ZIPJHTSOSA-N. The full InChI is InChI=1S/C35H40FN3O5S/c1-22(2)18-34(40)44-21-24-4-6-26(7-5-24)32-19-28-12-17-31(20-33(28)38-32)45(42,43)39-30-15-10-27(11-16-30)35(41)37-23(3)25-8-13-29(36)14-9-25/h4-9,12-14,17,19-20,22-23,27,30,38-39H,10-11,15-16,18,21H2,1-3H3,(H,37,41)/t23-,27?,30?/m1/s1.

What are the key properties of [4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate?

[4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate has a molecular weight of 633.79 g/mol, XLogP of 6.78, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate is sourced from PubChem (CID 67208455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).