ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate

C30H37FN6O4S — CID 162435124

About ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate

ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 162435124) has the molecular formula C30H37FN6O4S and a molecular weight of 596.73 g/mol. Its IUPAC name is ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
• PubChem CID: 162435124
• Molecular Formula: C30H37FN6O4S
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.26
• IUPAC Name: ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(C(C)C)cc3)CC2)nn1
• InChI: InChI=1S/C30H37FN6O4S/c1-4-41-30(38)29-28(25-17-23(31)7-10-26(25)33-29)27-19-37(35-34-27)18-21-11-14-36(15-12-21)16-13-32-42(39,40)24-8-5-22(6-9-24)20(2)3/h5-10,17,19-21,32-33H,4,11-16,18H2,1-3H3
• InChIKey: FELJEVCBVPMLAT-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?

The IUPAC name of ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate (CID 162435124) is ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(C(C)C)cc3)CC2)nn1.

What is the InChIKey of ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?

The InChIKey is FELJEVCBVPMLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O4S/c1-4-41-30(38)29-28(25-17-23(31)7-10-26(25)33-29)27-19-37(35-34-27)18-21-11-14-36(15-12-21)16-13-32-42(39,40)24-8-5-22(6-9-24)20(2)3/h5-10,17,19-21,32-33H,4,11-16,18H2,1-3H3.

What are the key properties of ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?

ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 596.73 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 162435124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).