methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate

C30H30N2O4S — CID 67589664

About methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate (PubChem CID 67589664) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate
• PubChem CID: 67589664
• Molecular Formula: C30H30N2O4S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.19
• IUPAC Name: methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate
• SMILES: COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(CC(C)C)cc2)cc1
• InChI: InChI=1S/C30H30N2O4S/c1-21(2)18-24-12-10-22(11-13-24)8-9-23-14-16-26(17-15-23)37(34,35)32-29(30(33)36-3)19-25-20-31-28-7-5-4-6-27(25)28/h4-7,10-17,20-21,29,31-32H,18-19H2,1-3H3/t29-/m1/s1
• InChIKey: YNJBZMQFRGQJQG-GDLZYMKVSA-N
• XLogP: 4.83
• TPSA: 88.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate?

The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate (CID 67589664) is methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate.

What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate?

The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(CC(C)C)cc2)cc1.

What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate?

The InChIKey is YNJBZMQFRGQJQG-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-21(2)18-24-12-10-22(11-13-24)8-9-23-14-16-26(17-15-23)37(34,35)32-29(30(33)36-3)19-25-20-31-28-7-5-4-6-27(25)28/h4-7,10-17,20-21,29,31-32H,18-19H2,1-3H3/t29-/m1/s1.

What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate?

methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate has a molecular weight of 514.65 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 67589664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).