N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide

C30H31NO5S — CID 44764990

About N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide

N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide (PubChem CID 44764990) has the molecular formula C30H31NO5S and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide.

Molecular Properties

• Compound Name: N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide
• PubChem CID: 44764990
• Molecular Formula: C30H31NO5S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.19
• IUPAC Name: N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide
• SMILES: Cc1cc(C)c2c(c1C(=O)NC(c1ccc(S(C)(=O)=O)cc1)c1ccc3c(c1)CCO3)CC(C)(C)C2=O
• InChI: InChI=1S/C30H31NO5S/c1-17-14-18(2)26(23-16-30(3,4)28(32)25(17)23)29(33)31-27(19-6-9-22(10-7-19)37(5,34)35)21-8-11-24-20(15-21)12-13-36-24/h6-11,14-15,27H,12-13,16H2,1-5H3,(H,31,33)
• InChIKey: BVNPDGMGHYNMFX-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide?

The IUPAC name of N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide (CID 44764990) is N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide.

What is the SMILES notation for N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide?

The canonical SMILES for N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide is Cc1cc(C)c2c(c1C(=O)NC(c1ccc(S(C)(=O)=O)cc1)c1ccc3c(c1)CCO3)CC(C)(C)C2=O.

What is the InChIKey of N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide?

The InChIKey is BVNPDGMGHYNMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5S/c1-17-14-18(2)26(23-16-30(3,4)28(32)25(17)23)29(33)31-27(19-6-9-22(10-7-19)37(5,34)35)21-8-11-24-20(15-21)12-13-36-24/h6-11,14-15,27H,12-13,16H2,1-5H3,(H,31,33).

What are the key properties of N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide?

N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide is sourced from PubChem (CID 44764990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).