6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide

C28H27ClF2N2O3 — CID 170188850

About 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide

6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 170188850) has the molecular formula C28H27ClF2N2O3 and a molecular weight of 512.98 g/mol. Its IUPAC name is 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 170188850
• Molecular Formula: C28H27ClF2N2O3
• Molecular Weight: 512.98 g/mol
• Exact Mass: 512.17
• IUPAC Name: 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide
• SMILES: NCCCCC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)cc3c(c2F)C(O)CC3)O1
• InChI: InChI=1S/C28H27ClF2N2O3/c29-25-19(30)13-21-18(14-28(36-21,10-4-5-11-32)16-6-2-1-3-7-16)23(25)24-17(27(33)35)12-15-8-9-20(34)22(15)26(24)31/h1-3,6-7,12-13,20,34H,4-5,8-11,14,32H2,(H2,33,35)
• InChIKey: ZACXJGPJRHARRU-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 98.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.98
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide?

The IUPAC name of 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide (CID 170188850) is 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide.

What is the SMILES notation for 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide?

The canonical SMILES for 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide is NCCCCC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)cc3c(c2F)C(O)CC3)O1.

What is the InChIKey of 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide?

The InChIKey is ZACXJGPJRHARRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N2O3/c29-25-19(30)13-21-18(14-28(36-21,10-4-5-11-32)16-6-2-1-3-7-16)23(25)24-17(27(33)35)12-15-8-9-20(34)22(15)26(24)31/h1-3,6-7,12-13,20,34H,4-5,8-11,14,32H2,(H2,33,35).

What are the key properties of 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide?

6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 512.98 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 170188850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).