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

C29H29ClF2N2O4 — CID 170188854

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

6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1,3-dihydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 170188854) has the molecular formula C29H29ClF2N2O4 and a molecular weight of 543.01 g/mol. Its IUPAC name is 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1,3-dihydroxy-N-methyl-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-1,3-dihydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 170188854
• Molecular Formula: C29H29ClF2N2O4
• Molecular Weight: 543.01 g/mol
• Exact Mass: 542.18
• IUPAC Name: 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1,3-dihydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• SMILES: CNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1CC(CCCCN)(c1ccccc1)O3)C(O)CC2O
• InChI: InChI=1S/C29H29ClF2N2O4/c1-34-28(37)17-11-16-20(35)13-21(36)23(16)27(32)25(17)24-18-14-29(9-5-6-10-33,15-7-3-2-4-8-15)38-22(18)12-19(31)26(24)30/h2-4,7-8,11-12,20-21,35-36H,5-6,9-10,13-14,33H2,1H3,(H,34,37)
• InChIKey: CLVZCOFTHMQOQX-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 104.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.01
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-1,3-dihydroxy-N-methyl-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-1,3-dihydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 170188854) is 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1,3-dihydroxy-N-methyl-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-1,3-dihydroxy-N-methyl-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-1,3-dihydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is CNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1CC(CCCCN)(c1ccccc1)O3)C(O)CC2O.

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

The InChIKey is CLVZCOFTHMQOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N2O4/c1-34-28(37)17-11-16-20(35)13-21(36)23(16)27(32)25(17)24-18-14-29(9-5-6-10-33,15-7-3-2-4-8-15)38-22(18)12-19(31)26(24)30/h2-4,7-8,11-12,20-21,35-36H,5-6,9-10,13-14,33H2,1H3,(H,34,37).

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

6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1,3-dihydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 543.01 g/mol, XLogP of 5.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 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-1,3-dihydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 170188854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).