2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate

C29H32FN5O5S — CID 162435148

About 2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate

2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 162435148) has the molecular formula C29H32FN5O5S and a molecular weight of 581.67 g/mol. Its IUPAC name is 2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
• PubChem CID: 162435148
• Molecular Formula: C29H32FN5O5S
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.21
• IUPAC Name: 2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
• SMILES: CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(S(=O)(=O)c3ccc4c(c3)OCC4)CC2)nn1
• InChI: InChI=1S/C29H32FN5O5S/c1-18(2)17-40-29(36)28-27(23-13-21(30)4-6-24(23)31-28)25-16-34(33-32-25)15-19-7-10-35(11-8-19)41(37,38)22-5-3-20-9-12-39-26(20)14-22/h3-6,13-14,16,18-19,31H,7-12,15,17H2,1-2H3
• InChIKey: XHLSHWDURVWANB-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 119.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?

The IUPAC name of 2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate (CID 162435148) is 2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate.

What is the SMILES notation for 2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?

The canonical SMILES for 2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate is CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(S(=O)(=O)c3ccc4c(c3)OCC4)CC2)nn1.

What is the InChIKey of 2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?

The InChIKey is XHLSHWDURVWANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O5S/c1-18(2)17-40-29(36)28-27(23-13-21(30)4-6-24(23)31-28)25-16-34(33-32-25)15-19-7-10-35(11-8-19)41(37,38)22-5-3-20-9-12-39-26(20)14-22/h3-6,13-14,16,18-19,31H,7-12,15,17H2,1-2H3.

What are the key properties of 2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?

2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 581.67 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 162435148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).