6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide

C34H29FN4O4S — CID 118573594

About 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide (PubChem CID 118573594) has the molecular formula C34H29FN4O4S and a molecular weight of 608.70 g/mol. Its IUPAC name is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide
• PubChem CID: 118573594
• Molecular Formula: C34H29FN4O4S
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.19
• IUPAC Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2c(n1)-c1c(C)c3ccccc3n1CC2
• InChI: InChI=1S/C34H29FN4O4S/c1-4-44(41,42)38-27-18-29-25(30(34(40)36-3)33(43-29)21-9-12-22(35)13-10-21)17-24(27)26-14-11-20-15-16-39-28-8-6-5-7-23(28)19(2)32(39)31(20)37-26/h5-14,17-18,38H,4,15-16H2,1-3H3,(H,36,40)
• InChIKey: MTZVKPATSFBOFW-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 106.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide?

The IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide (CID 118573594) is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2c(n1)-c1c(C)c3ccccc3n1CC2.

What is the InChIKey of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide?

The InChIKey is MTZVKPATSFBOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN4O4S/c1-4-44(41,42)38-27-18-29-25(30(34(40)36-3)33(43-29)21-9-12-22(35)13-10-21)17-24(27)26-14-11-20-15-16-39-28-8-6-5-7-23(28)19(2)32(39)31(20)37-26/h5-14,17-18,38H,4,15-16H2,1-3H3,(H,36,40).

What are the key properties of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide?

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide has a molecular weight of 608.70 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118573594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).