5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C34H29FN4O5S — CID 71139866

About 5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71139866) has the molecular formula C34H29FN4O5S and a molecular weight of 624.69 g/mol. Its IUPAC name is 5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 71139866
• Molecular Formula: C34H29FN4O5S
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.18
• IUPAC Name: 5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(-c2cc3ccccc3n2CC(N)=O)c1
• InChI: InChI=1S/C34H29FN4O5S/c1-3-45(42,43)38-27-18-30-26(32(34(41)37-2)33(44-30)20-11-13-24(35)14-12-20)17-25(27)21-8-6-9-22(15-21)29-16-23-7-4-5-10-28(23)39(29)19-31(36)40/h4-18,38H,3,19H2,1-2H3,(H2,36,40)(H,37,41)
• InChIKey: ZBYDSJUSFGRAOJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 136.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 71139866) is 5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(-c2cc3ccccc3n2CC(N)=O)c1.

What is the InChIKey of 5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is ZBYDSJUSFGRAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN4O5S/c1-3-45(42,43)38-27-18-30-26(32(34(41)37-2)33(44-30)20-11-13-24(35)14-12-20)17-25(27)21-8-6-9-22(15-21)29-16-23-7-4-5-10-28(23)39(29)19-31(36)40/h4-18,38H,3,19H2,1-2H3,(H2,36,40)(H,37,41).

What are the key properties of 5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 624.69 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71139866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).