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

C30H28N2O6S — CID 67589103

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

methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(3-methoxy-3-oxopropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate (PubChem CID 67589103) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(3-methoxy-3-oxopropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(3-methoxy-3-oxopropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate
• PubChem CID: 67589103
• Molecular Formula: C30H28N2O6S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.17
• IUPAC Name: methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(3-methoxy-3-oxopropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate
• SMILES: COC(=O)CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)OC)cc2)cc1
• InChI: InChI=1S/C30H28N2O6S/c1-37-29(33)18-15-22-10-7-21(8-11-22)9-12-23-13-16-25(17-14-23)39(35,36)32-28(30(34)38-2)19-24-20-31-27-6-4-3-5-26(24)27/h3-8,10-11,13-14,16-17,20,28,31-32H,15,18-19H2,1-2H3/t28-/m1/s1
• InChIKey: PYEGBGJUEJHPDN-MUUNZHRXSA-N
• XLogP: 3.74
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-methoxy-3-oxopropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate?

The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(3-methoxy-3-oxopropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate (CID 67589103) is methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(3-methoxy-3-oxopropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate.

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

The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(3-methoxy-3-oxopropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate is COC(=O)CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)OC)cc2)cc1.

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

The InChIKey is PYEGBGJUEJHPDN-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-37-29(33)18-15-22-10-7-21(8-11-22)9-12-23-13-16-25(17-14-23)39(35,36)32-28(30(34)38-2)19-24-20-31-27-6-4-3-5-26(24)27/h3-8,10-11,13-14,16-17,20,28,31-32H,15,18-19H2,1-2H3/t28-/m1/s1.

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

methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(3-methoxy-3-oxopropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate has a molecular weight of 544.63 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(3-methoxy-3-oxopropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 67589103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).