1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea

C32H47N5O5S — CID 10211100

About 1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea

1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea (PubChem CID 10211100) has the molecular formula C32H47N5O5S and a molecular weight of 613.83 g/mol. Its IUPAC name is 1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea.

Molecular Properties

• Compound Name: 1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea
• PubChem CID: 10211100
• Molecular Formula: C32H47N5O5S
• Molecular Weight: 613.83 g/mol
• Exact Mass: 613.33
• IUPAC Name: 1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea
• SMILES: CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc4[nH]ccc4c3)CC2)cc1
• InChI: InChI=1S/C32H47N5O5S/c1-2-3-4-5-6-7-17-35-32(39)36-27-8-11-30(12-9-27)43(40,41)37-19-15-25(16-20-37)22-33-23-28(38)24-42-29-10-13-31-26(21-29)14-18-34-31/h8-14,18,21,25,28,33-34,38H,2-7,15-17,19-20,22-24H2,1H3,(H2,35,36,39)/t28-/m0/s1
• InChIKey: NTAHQTDUNSDLJL-NDEPHWFRSA-N
• XLogP: 5.08
• TPSA: 135.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.83
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea?

The IUPAC name of 1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea (CID 10211100) is 1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea.

What is the SMILES notation for 1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea?

The canonical SMILES for 1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea is CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc4[nH]ccc4c3)CC2)cc1.

What is the InChIKey of 1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea?

The InChIKey is NTAHQTDUNSDLJL-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H47N5O5S/c1-2-3-4-5-6-7-17-35-32(39)36-27-8-11-30(12-9-27)43(40,41)37-19-15-25(16-20-37)22-33-23-28(38)24-42-29-10-13-31-26(21-29)14-18-34-31/h8-14,18,21,25,28,33-34,38H,2-7,15-17,19-20,22-24H2,1H3,(H2,35,36,39)/t28-/m0/s1.

What are the key properties of 1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea?

1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea has a molecular weight of 613.83 g/mol, XLogP of 5.08, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea is sourced from PubChem (CID 10211100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).